PC-Compounds ::= {
  {
    id {
      id cid 70471025
    },
    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,
        48
      },
      element {
        br,
        o,
        o,
        n,
        n,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        12,
        21,
        23,
        22,
        24,
        10,
        11,
        14,
        14,
        19,
        17,
        19,
        8,
        9,
        12,
        25,
        10,
        26,
        27,
        11,
        28,
        29,
        30,
        31,
        32,
        33,
        13,
        34,
        16,
        35,
        36,
        15,
        17,
        18,
        37,
        38,
        39,
        20,
        21,
        40,
        41,
        22,
        42,
        22,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 1,
        top 7,
        bottom 13,
        below 34,
        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,
          48
        },
        conformers {
          {
            x {
              { -5745, 10, -3 },
              { 22845, 10, -4 },
              { 48425, 10, -4 },
              { -8148, 10, -4 },
              { 65, 10, -2 },
              { 303, 10, -2 },
              { -35607, 10, -4 },
              { -24938, 10, -4 },
              { -29006, 10, -4 },
              { -13732, 10, -4 },
              { -17741, 10, -4 },
              { -46542, 10, -4 },
              { -55247, 10, -4 },
              { 4973, 10, -4 },
              { 15548, 10, -4 },
              { -66737, 10, -4 },
              { 28417, 10, -4 },
              { 137, 10, -2 },
              { 19241, 10, -4 },
              { 39256, 10, -4 },
              { 24709, 10, -4 },
              { 375, 10, -2 },
              { 939, 10, -3 },
              { 54347, 10, -4 },
              { -39986, 10, -4 },
              { -20636, 10, -4 },
              { -29192, 10, -4 },
              { -36117, 10, -4 },
              { -24979, 10, -4 },
              { -17526, 10, -4 },
              { -5989, 10, -4 },
              { -12724, 10, -4 },
              { -21845, 10, -4 },
              { -42343, 10, -4 },
              { -49325, 10, -4 },
              { -59359, 10, -4 },
              { -74523, 10, -4 },
              { -63173, 10, -4 },
              { -71496, 10, -4 },
              { 3561, 10, -4 },
              { 20825, 10, -4 },
              { 49347, 10, -4 },
              { 9792, 10, -4 },
              { 3571, 10, -4 },
              { 4597, 10, -4 },
              { 62872, 10, -4 },
              { 47179, 10, -4 },
              { 57935, 10, -4 }
            },
            y {
              { 7102, 10, -4 },
              { 2866, 10, -3 },
              { 17854, 10, -4 },
              { -1138, 10, -3 },
              { -29601, 10, -4 },
              { -26123, 10, -4 },
              { -2467, 10, -4 },
              { 1694, 10, -4 },
              { -4883, 10, -4 },
              { -8652, 10, -4 },
              { -15173, 10, -4 },
              { 8134, 10, -4 },
              { 5978, 10, -4 },
              { -16228, 10, -4 },
              { -7217, 10, -4 },
              { 15934, 10, -4 },
              { -12812, 10, -4 },
              { 6715, 10, -4 },
              { -33793, 10, -4 },
              { -4109, 10, -4 },
              { 15179, 10, -4 },
              { 9758, 10, -4 },
              { 33365, 10, -4 },
              { 22065, 10, -4 },
              { -12007, 10, -4 },
              { 11371, 10, -4 },
              { 2994, 10, -4 },
              { -8831, 10, -4 },
              { 4535, 10, -4 },
              { -17986, 10, -4 },
              { -483, 10, -3 },
              { -15785, 10, -4 },
              { -25102, 10, -4 },
              { 18256, 10, -4 },
              { 7373, 10, -4 },
              { -4189, 10, -4 },
              { 14121, 10, -4 },
              { 2623, 10, -3 },
              { 15051, 10, -4 },
              { 10518, 10, -4 },
              { -44507, 10, -4 },
              { -8175, 10, -4 },
              { 44303, 10, -4 },
              { 30162, 10, -4 },
              { 30637, 10, -4 },
              { 28499, 10, -4 },
              { 27787, 10, -4 },
              { 13427, 10, -4 }
            },
            z {
              { -18154, 10, -4 },
              { 2177, 10, -4 },
              { 334, 10, -3 },
              { -726, 10, -4 },
              { -39, 10, -3 },
              { 1067, 10, -4 },
              { -2967, 10, -4 },
              { -13144, 10, -4 },
              { 10643, 10, -4 },
              { -1404, 10, -3 },
              { 97, 10, -2 },
              { -1905, 10, -4 },
              { 10462, 10, -4 },
              { -105, 10, -4 },
              { 752, 10, -4 },
              { 11519, 10, -4 },
              { 1331, 10, -4 },
              { 1036, 10, -4 },
              { 221, 10, -4 },
              { 2194, 10, -4 },
              { 1901, 10, -4 },
              { 2481, 10, -4 },
              { 1539, 10, -4 },
              { -8933, 10, -4 },
              { -6242, 10, -4 },
              { -10241, 10, -4 },
              { -23148, 10, -4 },
              { 1797, 10, -3 },
              { 14594, 10, -4 },
              { -18382, 10, -4 },
              { -20807, 10, -4 },
              { 19436, 10, -4 },
              { 7478, 10, -4 },
              { -1829, 10, -4 },
              { 1957, 10, -3 },
              { 10674, 10, -4 },
              { 4058, 10, -4 },
              { 10455, 10, -4 },
              { 21347, 10, -4 },
              { 637, 10, -4 },
              { 13, 10, -4 },
              { 2667, 10, -4 },
              { 1847, 10, -4 },
              { 1025, 10, -3 },
              { -7927, 10, -4 },
              { -6594, 10, -4 },
              { -14909, 10, -4 },
              { -1462, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "04334D7100000001"
              },
              {
                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 { 1005846, 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 { 4585, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10411042 1 17834961863048138394",
                  "10688039 33 17969507013463169005",
                  "11045977 3 18114471076566491259",
                  "12236239 1 17561074770477398111",
                  "12403259 415 17895476921724594111",
                  "12633257 1 18040983055790719611",
                  "12730499 353 18335143085408783539",
                  "12769317 202 18411692210031097657",
                  "13402501 40 18187076244021338189",
                  "13583140 156 18409164437858848503",
                  "13878862 14 18191849164305769893",
                  "13947920 75 16415209965756889264",
                  "14114211 80 18265910222736761140",
                  "14790565 3 18264777738830325868",
                  "15081414 286 18409451362321064533",
                  "15342168 16 18409450310064321231",
                  "15475509 35 16443621273515654450",
                  "1601671 61 18334857268584081508",
                  "16760501 71 18410864261360235529",
                  "1813 80 17628363666869978214",
                  "20157964 124 18411132507763873199",
                  "21033648 144 18408881828957712511",
                  "21033648 29 18197494232816888688",
                  "21033650 10 15338851832954694451",
                  "21041028 32 18122618349525953686",
                  "21120745 212 16022513581175604883",
                  "21298829 104 18272931622097618985",
                  "22122407 14 18199764548709425409",
                  "22289505 5 18336536110542480349",
                  "23559900 14 18339360760510605539",
                  "23845131 108 18261951955086384307",
                  "25 1 18337665416917654974",
                  "335352 9 18410853270692081142",
                  "397830 11 18188790400719863089",
                  "4409770 3 14961419933672605415",
                  "474 4 18412538834153212115",
                  "5104073 3 18260550022100215515",
                  "5385378 56 18410012122357674954",
                  "8272917 22 18342179925234696511"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 47317, 10, -2 },
                  { 1284, 10, -2 },
                  { 341, 10, -2 },
                  { 12, 10, -1 },
                  { 1394, 10, -2 },
                  { 19, 10, -2 },
                  { -31, 10, -2 },
                  { -832, 10, -2 },
                  { 14, 10, -2 },
                  { -457, 10, -2 },
                  { 2, 10, -1 },
                  { 199, 10, -2 },
                  { -18, 10, -2 },
                  { -43, 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 { 986302, 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 { 2765, 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 {
              1,
              39,
              33,
              43,
              23,
              48,
              20,
              41,
              46,
              21,
              17,
              6,
              16,
              18,
              45,
              44,
              37,
              13,
              30,
              11,
              14,
              7,
              26,
              28,
              49,
              29,
              12,
              32,
              31,
              38,
              40,
              8,
              10,
              5,
              25,
              27,
              24,
              2,
              15,
              34,
              36,
              4,
              9,
              19,
              3,
              35,
              47,
              22,
              42
            }
          }
        }
      }
    },
    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 {
          "21",
          "1 -0.23",
          "10 0.37",
          "11 0.37",
          "12 0.23",
          "14 0.41",
          "17 0.31",
          "18 -0.15",
          "19 0.47",
          "2 -0.36",
          "20 -0.15",
          "21 0.08",
          "22 0.08",
          "23 0.28",
          "24 0.28",
          "3 -0.36",
          "4 -0.84",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 -0.62",
          "6 -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 { 62, 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 {
          "9",
          "1 1 hydrophobe",
          "1 16 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 4 5 14 cation",
          "3 5 6 19 cation",
          "6 15 17 18 20 21 22 rings",
          "6 4 7 8 9 10 11 rings",
          "6 5 6 14 15 17 19 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}