PC-Compounds ::= {
  {
    id {
      id cid 56840757
    },
    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 {
        o,
        o,
        n,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        23
      },
      aid2 {
        19,
        42,
        22,
        43,
        5,
        8,
        11,
        12,
        17,
        6,
        24,
        25,
        7,
        26,
        27,
        9,
        28,
        29,
        10,
        13,
        14,
        15,
        12,
        16,
        30,
        31,
        32,
        18,
        17,
        33,
        19,
        34,
        20,
        35,
        21,
        36,
        37,
        23,
        38,
        22,
        22,
        39,
        23,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 57381, 10, -4 },
              { 70398, 10, -4 },
              { -12788, 10, -4 },
              { -39369, 10, -4 },
              { -6274, 10, -4 },
              { 892, 10, -3 },
              { 14014, 10, -4 },
              { -21919, 10, -4 },
              { 29037, 10, -4 },
              { -3352, 10, -3 },
              { -9949, 10, -4 },
              { -42082, 10, -4 },
              { -19096, 10, -4 },
              { 36404, 10, -4 },
              { 35568, 10, -4 },
              { -36663, 10, -4 },
              { -2807, 10, -3 },
              { -53605, 10, -4 },
              { 50301, 10, -4 },
              { 49465, 10, -4 },
              { -48252, 10, -4 },
              { 56832, 10, -4 },
              { -56732, 10, -4 },
              { -8796, 10, -4 },
              { -9436, 10, -4 },
              { 1263, 10, -3 },
              { 13359, 10, -4 },
              { 1028, 10, -3 },
              { 9874, 10, -4 },
              { -2455, 10, -4 },
              { -19002, 10, -4 },
              { -615, 10, -3 },
              { -10216, 10, -4 },
              { 31296, 10, -4 },
              { 29936, 10, -4 },
              { -30652, 10, -4 },
              { -26387, 10, -4 },
              { -60415, 10, -4 },
              { 54425, 10, -4 },
              { -50709, 10, -4 },
              { -6581, 10, -3 },
              { 51208, 10, -4 },
              { 73149, 10, -4 }
            },
            y {
              { 15182, 10, -4 },
              { -3651, 10, -4 },
              { -139, 10, -4 },
              { -17567, 10, -4 },
              { 12441, 10, -4 },
              { 10798, 10, -4 },
              { 894, 10, -4 },
              { -5782, 10, -4 },
              { -286, 10, -4 },
              { 999, 10, -4 },
              { -6866, 10, -4 },
              { -535, 10, -3 },
              { -18371, 10, -4 },
              { 8074, 10, -4 },
              { -9745, 10, -4 },
              { 13757, 10, -4 },
              { -23773, 10, -4 },
              { 1391, 10, -4 },
              { 6975, 10, -4 },
              { -10842, 10, -4 },
              { 20269, 10, -4 },
              { -2482, 10, -4 },
              { 14075, 10, -4 },
              { 19839, 10, -4 },
              { 16577, 10, -4 },
              { 7765, 10, -4 },
              { 20654, 10, -4 },
              { 3837, 10, -4 },
              { -9085, 10, -4 },
              { -14719, 10, -4 },
              { -11431, 10, -4 },
              { 125, 10, -4 },
              { -23914, 10, -4 },
              { 15451, 10, -4 },
              { -163, 10, -2 },
              { 18843, 10, -4 },
              { -33581, 10, -4 },
              { -3248, 10, -4 },
              { -18251, 10, -4 },
              { 30082, 10, -4 },
              { 19072, 10, -4 },
              { 21058, 10, -4 },
              { -10698, 10, -4 }
            },
            z {
              { 17515, 10, -4 },
              { 1754, 10, -4 },
              { -14032, 10, -4 },
              { 13377, 10, -4 },
              { -11078, 10, -4 },
              { -10701, 10, -4 },
              { -139, 10, -4 },
              { -481, 10, -3 },
              { 381, 10, -4 },
              { -829, 10, -4 },
              { -26525, 10, -4 },
              { 841, 10, -3 },
              { 292, 10, -4 },
              { 8771, 10, -4 },
              { -7522, 10, -4 },
              { -581, 10, -3 },
              { 9278, 10, -4 },
              { 12361, 10, -4 },
              { 9261, 10, -4 },
              { -7034, 10, -4 },
              { -1687, 10, -4 },
              { 1358, 10, -4 },
              { 741, 10, -3 },
              { -18769, 10, -4 },
              { -1421, 10, -4 },
              { -20574, 10, -4 },
              { -8773, 10, -4 },
              { 9756, 10, -4 },
              { -1979, 10, -4 },
              { -25094, 10, -4 },
              { -30684, 10, -4 },
              { -34056, 10, -4 },
              { -2538, 10, -4 },
              { 14914, 10, -4 },
              { -14113, 10, -4 },
              { -1326, 10, -3 },
              { 13603, 10, -4 },
              { 19474, 10, -4 },
              { -13247, 10, -4 },
              { -5633, 10, -4 },
              { 10663, 10, -4 },
              { 22202, 10, -4 },
              { -436, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0363523500000011"
              },
              {
                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 { 840463, 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 { 35557, 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 {
                  "10319926 262 18336559277944273183",
                  "10591671 39 13470403409223283197",
                  "10928967 22 16370993148658613848",
                  "11045977 3 18341891905007291384",
                  "11089746 13 14117511048350741170",
                  "11112241 14 18131061653960939571",
                  "11370993 144 18272651242558380302",
                  "12166972 35 14979659027542808465",
                  "12236239 1 15051729772870693390",
                  "12553582 1 16588018043467213326",
                  "12596602 18 17917994996496060123",
                  "12616971 3 16515407382670476590",
                  "12633257 1 17967536791530777551",
                  "13583140 156 17560235954753358243",
                  "13668630 136 13551189966429834192",
                  "13675066 3 18342177777824492452",
                  "14251764 30 13623823756010724681",
                  "14341114 176 18413109459572225424",
                  "14420673 8 18114750338796690074",
                  "15183329 4 13758085095409464852",
                  "15209289 33 17022624195380760769",
                  "15348495 7 18339922714226085088",
                  "15537594 2 17022619762805842810",
                  "16110190 28 18186808010191391796",
                  "17780758 139 18113054952275419057",
                  "17844677 252 18335989743890649504",
                  "1813 80 16009040470662416687",
                  "19377110 9 16225765238137018308",
                  "19438510 23 17415013357428082169",
                  "200 152 13551187784122016020",
                  "21033648 29 17988632008535945752",
                  "21315763 191 15285366123758912001",
                  "21403212 168 18113620041829344593",
                  "21792961 116 18059016069880309332",
                  "22122407 14 16988850500657433585",
                  "22950370 63 15430043162223872309",
                  "23035841 295 17822009792418745122",
                  "23522609 53 16517118153917498868",
                  "23559900 14 18342457036956949920",
                  "23622692 88 18113058233957403149",
                  "2767999 5 15052014550239489152",
                  "2838139 119 16415478225272250009",
                  "3383291 50 18041568039734004555",
                  "351380 3 16370445561766266826",
                  "4325135 7 13045950096494180000",
                  "474 4 15267071323861517455",
                  "5104073 3 17968663838131032928",
                  "5364581 5 18193269921901670720",
                  "5385378 56 18192724345559830003",
                  "5486654 36 17313679255659213539",
                  "57724786 102 17060353936677099056",
                  "5924683 9 18200028585739183471",
                  "6034566 193 16988278802034958388",
                  "7226269 152 18271527498947296857",
                  "9995097 60 18343023281013052466"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 45163, 10, -2 },
                  { 1588, 10, -2 },
                  { 189, 10, -2 },
                  { 158, 10, -2 },
                  { 1548, 10, -2 },
                  { 4, 10, -1 },
                  { 58, 10, -2 },
                  { -275, 10, -2 },
                  { -677, 10, -2 },
                  { -208, 10, -2 },
                  { -33, 10, -2 },
                  { -11, 10, -2 },
                  { 4, 10, -2 },
                  { 154, 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 { 978304, 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 { 2476, 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 {
              17,
              45,
              28,
              13,
              99,
              123,
              6,
              111,
              150,
              129,
              21,
              104,
              101,
              58,
              97,
              96,
              145,
              86,
              121,
              139,
              162,
              130,
              44,
              95,
              92,
              131,
              83,
              102,
              140,
              138,
              15,
              30,
              57,
              161,
              152,
              70,
              46,
              169,
              128,
              108,
              32,
              91,
              18,
              122,
              166,
              43,
              165,
              73,
              81,
              112,
              41,
              153,
              62,
              167,
              56,
              10,
              160,
              105,
              22,
              147,
              149,
              76,
              103,
              35,
              42,
              141,
              71,
              52,
              132,
              31,
              2,
              68,
              33,
              158,
              106,
              63,
              148,
              9,
              36,
              109,
              77,
              16,
              137,
              34,
              82,
              151,
              84,
              14,
              49,
              163,
              27,
              98,
              50,
              74,
              124,
              64,
              1,
              90,
              118,
              5,
              37,
              7,
              85,
              127,
              144,
              26,
              119,
              75,
              67,
              4,
              115,
              164,
              51,
              136,
              110,
              94,
              142,
              60,
              168,
              47,
              38,
              125,
              23,
              3,
              114,
              12,
              135,
              154,
              133,
              24,
              53,
              78,
              100,
              117,
              48,
              8,
              69,
              72,
              120,
              79,
              146,
              40,
              54,
              126,
              143,
              93,
              134,
              61,
              156,
              107,
              113,
              65,
              87,
              11,
              157,
              159,
              80,
              155,
              29,
              89,
              19,
              59,
              55,
              25,
              88,
              20,
              116,
              66,
              39
            }
          }
        }
      }
    },
    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 {
          "32",
          "1 -0.53",
          "11 0.37",
          "12 0.31",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.16",
          "18 -0.15",
          "19 0.08",
          "2 -0.53",
          "20 -0.15",
          "21 -0.15",
          "22 0.08",
          "23 -0.15",
          "3 -0.84",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.62",
          "40 0.15",
          "41 0.15",
          "42 0.45",
          "43 0.45",
          "5 0.37",
          "7 0.14",
          "8 0.1",
          "9 -0.14"
        }
      },
      {
        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 { 5, 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 1 donor",
          "1 2 donor",
          "1 3 cation",
          "1 4 acceptor",
          "6 10 12 16 18 21 23 rings",
          "6 4 8 10 12 13 17 rings",
          "6 9 14 15 19 20 22 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 35
    }
  }
}