PC-Compounds ::= {
  {
    id {
      id cid 72671558
    },
    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,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57
      },
      element {
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        3,
        7,
        33,
        3,
        8,
        34,
        35,
        17,
        22,
        43,
        21,
        22,
        21,
        28,
        8,
        9,
        30,
        31,
        32,
        10,
        11,
        15,
        36,
        16,
        37,
        15,
        16,
        17,
        14,
        19,
        20,
        38,
        18,
        23,
        39,
        40,
        41,
        42,
        21,
        24,
        44,
        45,
        46,
        47,
        48,
        49,
        25,
        26,
        50,
        27,
        51,
        28,
        29,
        27,
        52,
        53,
        54,
        55,
        56,
        57
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 8,
        bottom 9,
        below 30,
        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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57
        },
        conformers {
          {
            x {
              { -54811, 10, -4 },
              { -55485, 10, -4 },
              { -62504, 10, -4 },
              { 12646, 10, -4 },
              { 18228, 10, -4 },
              { 3857, 10, -3 },
              { -44212, 10, -4 },
              { -41887, 10, -4 },
              { -31926, 10, -4 },
              { -24722, 10, -4 },
              { -27794, 10, -4 },
              { -9255, 10, -4 },
              { 11486, 10, -4 },
              { 16464, 10, -4 },
              { -13387, 10, -4 },
              { -16459, 10, -4 },
              { 2972, 10, -4 },
              { 2389, 10, -3 },
              { 17395, 10, -4 },
              { -3881, 10, -4 },
              { 27077, 10, -4 },
              { 21505, 10, -4 },
              { 13523, 10, -4 },
              { 28377, 10, -4 },
              { 32978, 10, -4 },
              { 18009, 10, -4 },
              { 25436, 10, -4 },
              { 41222, 10, -4 },
              { 36545, 10, -4 },
              { -48396, 10, -4 },
              { -35931, 10, -4 },
              { -36994, 10, -4 },
              { -60692, 10, -4 },
              { -55497, 10, -4 },
              { -63647, 10, -4 },
              { -27796, 10, -4 },
              { -33304, 10, -4 },
              { 14463, 10, -4 },
              { -7871, 10, -4 },
              { -13394, 10, -4 },
              { 7272, 10, -4 },
              { -65, 10, -4 },
              { 12067, 10, -4 },
              { 14145, 10, -4 },
              { 14281, 10, -4 },
              { 28347, 10, -4 },
              { -8046, 10, -4 },
              { -8202, 10, -4 },
              { -7225, 10, -4 },
              { 7754, 10, -4 },
              { 34175, 10, -4 },
              { 1572, 10, -3 },
              { 28928, 10, -4 },
              { 50493, 10, -4 },
              { 29436, 10, -4 },
              { 46528, 10, -4 },
              { 36635, 10, -4 }
            },
            y {
              { -1277, 10, -4 },
              { 17511, 10, -4 },
              { 1029, 10, -3 },
              { -31628, 10, -4 },
              { -8606, 10, -4 },
              { -537, 10, -4 },
              { -227, 10, -3 },
              { 12252, 10, -4 },
              { -9706, 10, -4 },
              { -502, 10, -3 },
              { -21259, 10, -4 },
              { -23436, 10, -4 },
              { 18812, 10, -4 },
              { 23072, 10, -4 },
              { -11885, 10, -4 },
              { -28124, 10, -4 },
              { -30829, 10, -4 },
              { 14467, 10, -4 },
              { 27311, 10, -4 },
              { 18855, 10, -4 },
              { 1012, 10, -4 },
              { -21005, 10, -4 },
              { 35976, 10, -4 },
              { 18766, 10, -4 },
              { -23919, 10, -4 },
              { 40277, 10, -4 },
              { 31671, 10, -4 },
              { -13184, 10, -4 },
              { -3759, 10, -3 },
              { -7508, 10, -4 },
              { 17747, 10, -4 },
              { 13236, 10, -4 },
              { -9594, 10, -4 },
              { 27494, 10, -4 },
              { 1633, 10, -3 },
              { 3925, 10, -4 },
              { -25043, 10, -4 },
              { 8516, 10, -4 },
              { -8114, 10, -4 },
              { -37139, 10, -4 },
              { -26282, 10, -4 },
              { -40956, 10, -4 },
              { -39301, 10, -4 },
              { 37756, 10, -4 },
              { 23372, 10, -4 },
              { 27174, 10, -4 },
              { 28938, 10, -4 },
              { 12671, 10, -4 },
              { 14791, 10, -4 },
              { 42874, 10, -4 },
              { 12185, 10, -4 },
              { 50323, 10, -4 },
              { 35019, 10, -4 },
              { -14355, 10, -4 },
              { -41065, 10, -4 },
              { -37848, 10, -4 },
              { -44625, 10, -4 }
            },
            z {
              { 5679, 10, -4 },
              { -8639, 10, -4 },
              { 1627, 10, -4 },
              { 3166, 10, -4 },
              { 4305, 10, -4 },
              { -5785, 10, -4 },
              { -4466, 10, -4 },
              { -826, 10, -3 },
              { 244, 10, -4 },
              { 1123, 10, -3 },
              { -6393, 10, -4 },
              { 8944, 10, -4 },
              { -16122, 10, -4 },
              { -268, 10, -3 },
              { 1558, 10, -3 },
              { -2044, 10, -4 },
              { 13625, 10, -4 },
              { 5403, 10, -4 },
              { -2751, 10, -3 },
              { -16954, 10, -4 },
              { 106, 10, -3 },
              { 112, 10, -4 },
              { 1723, 10, -4 },
              { 17891, 10, -4 },
              { -698, 10, -3 },
              { 14212, 10, -4 },
              { 22295, 10, -4 },
              { -967, 10, -3 },
              { -11592, 10, -4 },
              { -13199, 10, -4 },
              { -866, 10, -4 },
              { -18003, 10, -4 },
              { 5412, 10, -4 },
              { -6608, 10, -4 },
              { 9764, 10, -4 },
              { 16579, 10, -4 },
              { -14961, 10, -4 },
              { -18356, 10, -4 },
              { 24151, 10, -4 },
              { -7283, 10, -4 },
              { 22636, 10, -4 },
              { 16548, 10, -4 },
              { -3434, 10, -4 },
              { -26977, 10, -4 },
              { -37248, 10, -4 },
              { -27185, 10, -4 },
              { -15996, 10, -4 },
              { -9019, 10, -4 },
              { -26562, 10, -4 },
              { -4374, 10, -4 },
              { 24321, 10, -4 },
              { 17643, 10, -4 },
              { 32019, 10, -4 },
              { -15191, 10, -4 },
              { -19158, 10, -4 },
              { -16098, 10, -4 },
              { -32, 10, -2 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0454E14600000004"
              },
              {
                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 { 901098, 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 { 50921, 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 {
                  "10074138 170 15085467956531359475",
                  "10764073 3 18194093379418193944",
                  "11370993 70 17981032330220078080",
                  "11421498 54 12829487039015982582",
                  "11582403 64 16411254129448034512",
                  "12156800 1 15097528005269338702",
                  "12422481 6 17973407053893969168",
                  "12633257 1 17097192055821424645",
                  "12788726 201 18122071905965976402",
                  "12925494 130 18265049142826015769",
                  "13402501 40 18261110733889923590",
                  "13533116 47 18342457045868904149",
                  "13965767 371 18117252943357253944",
                  "14674994 50 13749705570479670029",
                  "150020 26 18262256498294862211",
                  "15210252 30 17822585910488676006",
                  "15420108 30 17984680459116298346",
                  "17093844 170 18333730221831066276",
                  "18335252 114 18197773307365400589",
                  "20567600 299 18341893043099583166",
                  "21860390 5 18272937124235165502",
                  "21987440 362 18046347698062753844",
                  "22749437 52 17905604758881340122",
                  "23559900 14 18201434826397384232",
                  "238918 7 18120624007411532784",
                  "340366 18 18202002092883440463",
                  "35225 105 16835999933580951364",
                  "54672768 99 18189904299544172172",
                  "550186 7 16255054346516086324",
                  "550186 83 16660636319837702421",
                  "6287921 2 18263646341206601671",
                  "6443956 14 18411140208060057532",
                  "7399639 24 17764030563557945235",
                  "9981440 41 17767112482102855394"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 56692, 10, -2 },
                  { 942, 10, -2 },
                  { 544, 10, -2 },
                  { 188, 10, -2 },
                  { 156, 10, -1 },
                  { 9, 10, -2 },
                  { 24, 10, -2 },
                  { 145, 10, -2 },
                  { 12, 10, -1 },
                  { -506, 10, -2 },
                  { -35, 10, -2 },
                  { -13, 10, -1 },
                  { 149, 10, -2 },
                  { 22, 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 { 1222205, 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 { 3092, 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 {
              4,
              165,
              80,
              168,
              113,
              125,
              159,
              134,
              154,
              133,
              158,
              148,
              128,
              101,
              95,
              85,
              44,
              78,
              163,
              60,
              65,
              108,
              179,
              177,
              15,
              30,
              79,
              63,
              137,
              90,
              102,
              76,
              126,
              27,
              87,
              110,
              92,
              119,
              136,
              145,
              171,
              193,
              39,
              123,
              131,
              61,
              114,
              71,
              127,
              140,
              118,
              164,
              188,
              41,
              151,
              162,
              31,
              150,
              185,
              56,
              62,
              111,
              129,
              197,
              89,
              152,
              181,
              198,
              166,
              58,
              142,
              82,
              187,
              121,
              13,
              157,
              132,
              192,
              194,
              117,
              155,
              130,
              70,
              161,
              167,
              170,
              7,
              186,
              196,
              64,
              100,
              28,
              16,
              122,
              149,
              190,
              144,
              11,
              45,
              73,
              19,
              98,
              106,
              26,
              42,
              176,
              189,
              94,
              47,
              55,
              103,
              199,
              84,
              174,
              109,
              52,
              97,
              86,
              182,
              3,
              20,
              91,
              143,
              93,
              53,
              23,
              51,
              107,
              124,
              34,
              169,
              115,
              195,
              138,
              25,
              201,
              88,
              175,
              147,
              5,
              29,
              120,
              139,
              43,
              173,
              17,
              83,
              50,
              112,
              18,
              72,
              1,
              105,
              22,
              180,
              116,
              96,
              77,
              104,
              14,
              49,
              200,
              40,
              57,
              172,
              12,
              69,
              38,
              178,
              75,
              21,
              191,
              48,
              68,
              32,
              160,
              2,
              59,
              81,
              141,
              99,
              54,
              184,
              6,
              8,
              146,
              66,
              10,
              24,
              9,
              135,
              35,
              37,
              33,
              74,
              153,
              156,
              46,
              183,
              67,
              36
            }
          }
        }
      }
    },
    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 {
          "39",
          "1 -0.63",
          "10 -0.15",
          "11 -0.15",
          "12 -0.14",
          "13 0.14",
          "14 -0.14",
          "15 -0.15",
          "16 -0.15",
          "17 0.51",
          "2 -0.63",
          "21 0.62",
          "22 0.41",
          "23 -0.15",
          "24 -0.15",
          "25 -0.14",
          "26 -0.15",
          "27 -0.15",
          "28 0.16",
          "29 0.14",
          "3 -0.36",
          "33 0.36",
          "34 0.36",
          "35 0.36",
          "36 0.15",
          "37 0.15",
          "39 0.15",
          "4 -0.87",
          "40 0.15",
          "43 0.4",
          "5 -0.62",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 -0.62",
          "7 0.41",
          "8 0.27",
          "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 { 7, 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 {
          "10",
          "1 1 donor",
          "1 2 donor",
          "1 4 donor",
          "3 13 19 20 hydrophobe",
          "3 4 5 22 cation",
          "3 5 6 21 cation",
          "5 1 2 3 7 8 rings",
          "6 14 18 23 24 26 27 rings",
          "6 5 6 21 22 25 28 rings",
          "6 9 10 11 12 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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 3
    }
  }
}