PC-Compounds ::= {
  {
    id {
      id cid 60420492
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        11,
        15,
        20,
        14,
        6,
        11,
        27,
        12,
        14,
        36,
        7,
        8,
        22,
        9,
        23,
        24,
        10,
        25,
        26,
        28,
        29,
        30,
        31,
        32,
        33,
        12,
        34,
        35,
        14,
        15,
        16,
        17,
        18,
        37,
        19,
        38,
        19,
        39,
        40,
        21,
        41,
        42,
        43,
        44,
        45
      },
      order {
        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,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        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,
          45
        },
        conformers {
          {
            x {
              { 16781, 10, -4 },
              { -22529, 10, -4 },
              { -7087, 10, -4 },
              { 31119, 10, -4 },
              { -2905, 10, -4 },
              { 41459, 10, -4 },
              { 43145, 10, -4 },
              { 54769, 10, -4 },
              { 30227, 10, -4 },
              { 53735, 10, -4 },
              { 19577, 10, -4 },
              { 10864, 10, -4 },
              { -25054, 10, -4 },
              { -10911, 10, -4 },
              { -30269, 10, -4 },
              { -33147, 10, -4 },
              { -43578, 10, -4 },
              { -46458, 10, -4 },
              { -51675, 10, -4 },
              { -2076, 10, -3 },
              { -7303, 10, -4 },
              { 38526, 10, -4 },
              { 50824, 10, -4 },
              { 46649, 10, -4 },
              { 62393, 10, -4 },
              { 58293, 10, -4 },
              { 32577, 10, -4 },
              { 2257, 10, -3 },
              { 32101, 10, -4 },
              { 26223, 10, -4 },
              { 47105, 10, -4 },
              { 49975, 10, -4 },
              { 63607, 10, -4 },
              { 12338, 10, -4 },
              { 1344, 10, -3 },
              { -6873, 10, -4 },
              { -2924, 10, -3 },
              { -47814, 10, -4 },
              { -52766, 10, -4 },
              { -62045, 10, -4 },
              { -2116, 10, -3 },
              { -2875, 10, -3 },
              { -5659, 10, -4 },
              { 768, 10, -4 },
              { -662, 10, -3 }
            },
            y {
              { 2617, 10, -4 },
              { -17213, 10, -4 },
              { 3023, 10, -4 },
              { 6067, 10, -4 },
              { 16123, 10, -4 },
              { -3226, 10, -4 },
              { -14288, 10, -4 },
              { 4115, 10, -4 },
              { -21914, 10, -4 },
              { 15237, 10, -4 },
              { 8214, 10, -4 },
              { 18878, 10, -4 },
              { 6599, 10, -4 },
              { 8292, 10, -4 },
              { -6063, 10, -4 },
              { 17885, 10, -4 },
              { -7439, 10, -4 },
              { 16509, 10, -4 },
              { 3846, 10, -4 },
              { -25184, 10, -4 },
              { -3208, 10, -3 },
              { -7939, 10, -4 },
              { -2137, 10, -3 },
              { -9976, 10, -4 },
              { -3065, 10, -4 },
              { 8472, 10, -4 },
              { 11308, 10, -4 },
              { -15476, 10, -4 },
              { -30129, 10, -4 },
              { -2619, 10, -3 },
              { 23272, 10, -4 },
              { 11379, 10, -4 },
              { 1962, 10, -3 },
              { 19327, 10, -4 },
              { 28562, 10, -4 },
              { 19989, 10, -4 },
              { 27815, 10, -4 },
              { -17242, 10, -4 },
              { 25295, 10, -4 },
              { 2774, 10, -4 },
              { -19014, 10, -4 },
              { -32663, 10, -4 },
              { -38391, 10, -4 },
              { -24702, 10, -4 },
              { -38284, 10, -4 }
            },
            z {
              { 14537, 10, -4 },
              { -2102, 10, -4 },
              { -18158, 10, -4 },
              { -3426, 10, -4 },
              { 531, 10, -4 },
              { 535, 10, -4 },
              { -9999, 10, -4 },
              { 2763, 10, -4 },
              { -12663, 10, -4 },
              { 13125, 10, -4 },
              { 3965, 10, -4 },
              { -2324, 10, -4 },
              { -3521, 10, -4 },
              { -7743, 10, -4 },
              { -874, 10, -4 },
              { -223, 10, -3 },
              { 3065, 10, -4 },
              { 1709, 10, -4 },
              { 4356, 10, -4 },
              { 9589, 10, -4 },
              { 8867, 10, -4 },
              { 9999, 10, -4 },
              { -6662, 10, -4 },
              { -1946, 10, -3 },
              { 602, 10, -3 },
              { -6671, 10, -4 },
              { -12006, 10, -4 },
              { -17102, 10, -4 },
              { -19652, 10, -4 },
              { -3416, 10, -4 },
              { 9775, 10, -4 },
              { 22654, 10, -4 },
              { 14909, 10, -4 },
              { -1316, 10, -3 },
              { 2065, 10, -4 },
              { 9049, 10, -4 },
              { -4303, 10, -4 },
              { 5074, 10, -4 },
              { 2699, 10, -4 },
              { 7399, 10, -4 },
              { 18654, 10, -4 },
              { 10044, 10, -4 },
              { 17645, 10, -4 },
              { 8256, 10, -4 },
              { -13, 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 "0399F18C00000001"
              },
              {
                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 { 458246, 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 { 40597, 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 {
                  "11112241 14 17631716292333061336",
                  "11759241 127 11458431249326191723",
                  "12166972 35 13398619580695607593",
                  "12596602 18 15554440847086637518",
                  "12633257 1 18334572481606888640",
                  "12788726 201 18129662976692239816",
                  "13402501 40 18412549782172926158",
                  "13533116 47 17703791370924413754",
                  "13544592 145 18340212899328036230",
                  "13583140 156 17202758344799979921",
                  "14251757 17 18340495473637260770",
                  "14386348 63 18413673508836457110",
                  "14617045 38 18339935848093904582",
                  "15375358 24 18342454850818401118",
                  "15880784 105 16988842804545420022",
                  "17093844 170 18410858733568818946",
                  "17349148 13 13039185913744926560",
                  "17804303 29 18335706065679969149",
                  "1813 80 17458351822667827036",
                  "192875 21 12751234830758168515",
                  "20600515 1 18335996319480526469",
                  "20645477 70 17417813899047149556",
                  "20681677 155 18335135392905935977",
                  "21279426 13 18197221334731281005",
                  "21330990 113 18041847190668384765",
                  "23559900 14 18342454885004664064",
                  "239999 70 17988929947145558276",
                  "3633792 109 18261937644856188893",
                  "3680242 22 18189055304900901362",
                  "4325135 7 17967534610362936284",
                  "5104073 3 18342459188387211112",
                  "5309563 4 16966061180915895714",
                  "5364581 5 17980183507829803488",
                  "57091435 65 17824249419900085922",
                  "5924683 9 17987228010003329527",
                  "9709674 26 18339365274330770647"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 4046, 10, -1 },
                  { 1189, 10, -2 },
                  { 278, 10, -2 },
                  { 117, 10, -2 },
                  { 622, 10, -2 },
                  { 206, 10, -2 },
                  { 8, 10, -2 },
                  { -255, 10, -2 },
                  { -172, 10, -2 },
                  { -54, 10, -2 },
                  { -43, 10, -2 },
                  { 79, 10, -2 },
                  { 23, 10, -2 },
                  { 175, 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 { 809968, 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 { 2378, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              67,
              21,
              23,
              44,
              43,
              59,
              54,
              46,
              27,
              28,
              18,
              26,
              34,
              63,
              30,
              61,
              42,
              10,
              50,
              16,
              35,
              15,
              36,
              6,
              58,
              65,
              48,
              24,
              38,
              32,
              62,
              8,
              40,
              60,
              22,
              5,
              20,
              56,
              64,
              68,
              2,
              52,
              41,
              53,
              55,
              47,
              7,
              37,
              57,
              66,
              12,
              9,
              25,
              70,
              33,
              3,
              19,
              29,
              31,
              13,
              51,
              45,
              69,
              11,
              4,
              49,
              17,
              14,
              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 {
          "22",
          "1 -0.57",
          "11 0.57",
          "12 0.36",
          "13 0.09",
          "14 0.54",
          "15 0.08",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 0.28",
          "27 0.37",
          "3 -0.57",
          "36 0.37",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.73",
          "40 0.15",
          "5 -0.73",
          "6 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 { 1, 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 {
          "8",
          "1 1 acceptor",
          "1 10 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "1 9 hydrophobe",
          "6 13 15 16 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 4
    }
  }
}