PC-Compounds ::= {
  {
    id {
      id cid 49783010
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        13,
        15,
        23,
        44,
        23,
        11,
        12,
        13,
        8,
        15,
        33,
        15,
        17,
        39,
        9,
        10,
        24,
        11,
        25,
        26,
        12,
        27,
        28,
        29,
        30,
        31,
        32,
        14,
        16,
        34,
        35,
        36,
        37,
        38,
        18,
        19,
        20,
        40,
        21,
        41,
        22,
        42,
        22,
        43,
        23
      },
      order {
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { 66532, 10, -4 },
              { -579, 10, -3 },
              { -73758, 10, -4 },
              { -74474, 10, -4 },
              { 44931, 10, -4 },
              { 9732, 10, -4 },
              { -12208, 10, -4 },
              { 21225, 10, -4 },
              { 3152, 10, -3 },
              { 27585, 10, -4 },
              { 39181, 10, -4 },
              { 35246, 10, -4 },
              { 58585, 10, -4 },
              { 63668, 10, -4 },
              { -3171, 10, -4 },
              { 78479, 10, -4 },
              { -26146, 10, -4 },
              { -32381, 10, -4 },
              { -33651, 10, -4 },
              { -46124, 10, -4 },
              { -47393, 10, -4 },
              { -5363, 10, -3 },
              { -67957, 10, -4 },
              { 17647, 10, -4 },
              { 26665, 10, -4 },
              { 38721, 10, -4 },
              { 34598, 10, -4 },
              { 19987, 10, -4 },
              { 46991, 10, -4 },
              { 32555, 10, -4 },
              { 28388, 10, -4 },
              { 40024, 10, -4 },
              { 11163, 10, -4 },
              { 58411, 10, -4 },
              { 61818, 10, -4 },
              { 84132, 10, -4 },
              { 82191, 10, -4 },
              { 80723, 10, -4 },
              { -8388, 10, -4 },
              { -27254, 10, -4 },
              { -28908, 10, -4 },
              { -50805, 10, -4 },
              { -52856, 10, -4 },
              { -83416, 10, -4 }
            },
            y {
              { -5781, 10, -4 },
              { 18589, 10, -4 },
              { -14588, 10, -4 },
              { 511, 10, -3 },
              { -3237, 10, -4 },
              { 5127, 10, -4 },
              { -1535, 10, -4 },
              { 13488, 10, -4 },
              { 12504, 10, -4 },
              { 10067, 10, -4 },
              { -723, 10, -4 },
              { -3163, 10, -4 },
              { -5777, 10, -4 },
              { -8636, 10, -4 },
              { 8375, 10, -4 },
              { -11507, 10, -4 },
              { -2006, 10, -4 },
              { 8303, 10, -4 },
              { -12788, 10, -4 },
              { 7829, 10, -4 },
              { -13262, 10, -4 },
              { -2952, 10, -4 },
              { -3437, 10, -4 },
              { 2385, 10, -3 },
              { 13784, 10, -4 },
              { 20714, 10, -4 },
              { 18076, 10, -4 },
              { 9679, 10, -4 },
              { -549, 10, -4 },
              { -9132, 10, -4 },
              { -11556, 10, -4 },
              { -4798, 10, -4 },
              { -3849, 10, -4 },
              { -17333, 10, -4 },
              { 6, 10, -3 },
              { -2967, 10, -4 },
              { -13637, 10, -4 },
              { -20199, 10, -4 },
              { -9396, 10, -4 },
              { 16964, 10, -4 },
              { -20885, 10, -4 },
              { 15954, 10, -4 },
              { -21838, 10, -4 },
              { -14818, 10, -4 }
            },
            z {
              { -954, 10, -3 },
              { 4518, 10, -4 },
              { -1454, 10, -4 },
              { 9864, 10, -4 },
              { -1369, 10, -4 },
              { -6073, 10, -4 },
              { -5722, 10, -4 },
              { -3485, 10, -4 },
              { -14812, 10, -4 },
              { 10039, 10, -4 },
              { -14591, 10, -4 },
              { 9657, 10, -4 },
              { -103, 10, -4 },
              { 13803, 10, -4 },
              { -1789, 10, -4 },
              { 13386, 10, -4 },
              { -3358, 10, -4 },
              { 3671, 10, -4 },
              { -8047, 10, -4 },
              { 6012, 10, -4 },
              { -5705, 10, -4 },
              { 1323, 10, -4 },
              { 3774, 10, -4 },
              { -3041, 10, -4 },
              { -24558, 10, -4 },
              { -13691, 10, -4 },
              { 12722, 10, -4 },
              { 17933, 10, -4 },
              { -2226, 10, -3 },
              { -16935, 10, -4 },
              { 8008, 10, -4 },
              { 1933, 10, -3 },
              { -10595, 10, -4 },
              { 17877, 10, -4 },
              { 20191, 10, -4 },
              { 9498, 10, -4 },
              { 23464, 10, -4 },
              { 7106, 10, -4 },
              { -1092, 10, -3 },
              { 7607, 10, -4 },
              { -13536, 10, -4 },
              { 11509, 10, -4 },
              { -9528, 10, -4 },
              { 252, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02F7A0E200000001"
              },
              {
                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 { 518288, 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 { 50856, 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 15769773563529998526",
                  "10162869 55 14692275249907372601",
                  "10299344 5 18113339704058942946",
                  "106641 1 18341324553645737096",
                  "10670039 82 12324230642589823854",
                  "10753850 27 17967247586071889152",
                  "11724838 91 13758065316341209821",
                  "12166972 35 18113903788211350173",
                  "12236239 1 18260552220616853765",
                  "12616971 3 17846493781311940293",
                  "12730499 353 14345794954996852360",
                  "13073987 5 16845302574655562098",
                  "13668630 136 16950284013816754611",
                  "13685833 64 18040433291671505666",
                  "14123256 10 11891334257464556271",
                  "14251752 14 18113613456700422877",
                  "14251764 18 18202283632078210589",
                  "14341114 176 16343703223477165184",
                  "15183329 4 14056996092884414440",
                  "15348495 7 17059767935592086323",
                  "2026 5 17096916981222420218",
                  "21095086 128 17095528422647917075",
                  "21130935 74 16199883786649314031",
                  "21150785 3 11674881095717296987",
                  "21267235 1 18410860957765525957",
                  "21298829 104 10951777395333876003",
                  "21344244 181 17458346295883953954",
                  "21792934 111 18060696187434523801",
                  "221357 26 15430033262334746596",
                  "22224240 67 15841547475046578494",
                  "22956985 138 17906735800920208134",
                  "23035841 295 18334575746014337227",
                  "23522609 53 17971503786519290444",
                  "23559900 14 18058445568493952745",
                  "246663 6 17312823762176476922",
                  "2767999 5 10735876175364251770",
                  "3004659 81 18339935886827718876",
                  "3383291 50 18201158849581147271",
                  "351380 3 18187359926600325458",
                  "406291 66 17387678424720136274",
                  "4325135 7 10881400941636550723",
                  "4340502 62 16056881329988842332",
                  "46194498 28 15502376729818376630",
                  "465052 167 18113624503350922798",
                  "5104073 3 17916310618287140435",
                  "5207 217 8286198349223705573",
                  "5283156 175 17894347757294414224",
                  "559249 180 18410008824023147477",
                  "59682541 35 14979949298549406107",
                  "59682541 52 11602810260897057080",
                  "636775 72 15984832485347962361",
                  "6438161 24 16298376964702745416"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 43491, 10, -2 },
                  { 2241, 10, -2 },
                  { 141, 10, -2 },
                  { 124, 10, -2 },
                  { 231, 10, -2 },
                  { 13, 10, -2 },
                  { 6, 10, -2 },
                  { -1061, 10, -2 },
                  { -448, 10, -2 },
                  { -33, 10, -2 },
                  { -1, 10, -2 },
                  { -12, 10, -1 },
                  { 0, 10, 0 },
                  { -18, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 903013, 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 { 2446, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              36,
              19,
              43,
              6,
              23,
              41,
              16,
              31,
              9,
              37,
              25,
              35,
              20,
              33,
              29,
              39,
              24,
              27,
              42,
              40,
              7,
              34,
              30,
              4,
              11,
              3,
              38,
              32,
              22,
              26,
              15,
              14,
              21,
              12,
              8,
              2,
              28,
              17,
              13,
              5,
              10,
              18
            }
          }
        }
      }
    },
    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 {
          "27",
          "1 -0.57",
          "11 0.3",
          "12 0.3",
          "13 0.57",
          "14 0.06",
          "15 0.69",
          "17 0.12",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.09",
          "23 0.63",
          "3 -0.65",
          "33 0.37",
          "39 0.37",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.5",
          "5 -0.66",
          "6 -0.73",
          "7 -0.55",
          "8 0.3"
        }
      },
      {
        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 { 82, 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 {
          "10",
          "1 1 acceptor",
          "1 16 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "1 7 donor",
          "3 3 4 23 anion",
          "6 17 18 19 20 21 22 rings",
          "6 5 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 7
    }
  }
}