PC-Compounds ::= {
  {
    id {
      id cid 63402827
    },
    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,
        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,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16
      },
      aid2 {
        11,
        44,
        11,
        5,
        7,
        8,
        11,
        5,
        6,
        9,
        17,
        18,
        19,
        10,
        20,
        21,
        12,
        22,
        23,
        13,
        24,
        25,
        14,
        26,
        27,
        15,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        16,
        39,
        40,
        41,
        42,
        43
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 6,
        bottom 9,
        below 17,
        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
        },
        conformers {
          {
            x {
              { 19256, 10, -4 },
              { 13563, 10, -4 },
              { 16251, 10, -4 },
              { -9085, 10, -4 },
              { 5862, 10, -4 },
              { -15099, 10, -4 },
              { 12345, 10, -4 },
              { 30533, 10, -4 },
              { -17087, 10, -4 },
              { -29681, 10, -4 },
              { 16229, 10, -4 },
              { 11907, 10, -4 },
              { 41937, 10, -4 },
              { -17638, 10, -4 },
              { -32396, 10, -4 },
              { -46899, 10, -4 },
              { -10012, 10, -4 },
              { 6779, 10, -4 },
              { 8687, 10, -4 },
              { -926, 10, -3 },
              { -14258, 10, -4 },
              { 2796, 10, -4 },
              { 19496, 10, -4 },
              { 32742, 10, -4 },
              { 30772, 10, -4 },
              { -27321, 10, -4 },
              { -12658, 10, -4 },
              { -32686, 10, -4 },
              { -36204, 10, -4 },
              { 8339, 10, -4 },
              { 5277, 10, -4 },
              { 21881, 10, -4 },
              { 42365, 10, -4 },
              { 51503, 10, -4 },
              { 41026, 10, -4 },
              { -7657, 10, -4 },
              { -23394, 10, -4 },
              { -22535, 10, -4 },
              { -26002, 10, -4 },
              { -29693, 10, -4 },
              { -53539, 10, -4 },
              { -48264, 10, -4 },
              { -49953, 10, -4 },
              { 19082, 10, -4 }
            },
            y {
              { -1406, 10, -4 },
              { -20459, 10, -4 },
              { 31, 10, -3 },
              { 8442, 10, -4 },
              { 11819, 10, -4 },
              { -65, 10, -4 },
              { -8279, 10, -4 },
              { 6417, 10, -4 },
              { 21423, 10, -4 },
              { -4508, 10, -4 },
              { -852, 10, -3 },
              { -933, 10, -4 },
              { -36, 10, -2 },
              { 31224, 10, -4 },
              { -13718, 10, -4 },
              { -18148, 10, -4 },
              { 2771, 10, -4 },
              { 16024, 10, -4 },
              { 19998, 10, -4 },
              { -9215, 10, -4 },
              { 536, 10, -3 },
              { -13409, 10, -4 },
              { -16549, 10, -4 },
              { 12693, 10, -4 },
              { 13217, 10, -4 },
              { 18924, 10, -4 },
              { 26572, 10, -4 },
              { -9798, 10, -4 },
              { 4277, 10, -4 },
              { -7725, 10, -4 },
              { 7747, 10, -4 },
              { 2455, 10, -4 },
              { -10542, 10, -4 },
              { 1717, 10, -4 },
              { -9386, 10, -4 },
              { 34605, 10, -4 },
              { 40081, 10, -4 },
              { 26828, 10, -4 },
              { -22593, 10, -4 },
              { -8619, 10, -4 },
              { -9523, 10, -4 },
              { -24685, 10, -4 },
              { -23666, 10, -4 },
              { -7004, 10, -4 }
            },
            z {
              { 22186, 10, -4 },
              { 11364, 10, -4 },
              { -1611, 10, -4 },
              { -2314, 10, -4 },
              { 564, 10, -4 },
              { 9142, 10, -4 },
              { -1396, 10, -3 },
              { -3118, 10, -4 },
              { -4998, 10, -4 },
              { 7303, 10, -4 },
              { 11015, 10, -4 },
              { -27345, 10, -4 },
              { -4609, 10, -4 },
              { 6656, 10, -4 },
              { -4611, 10, -4 },
              { -5663, 10, -4 },
              { -11583, 10, -4 },
              { 10653, 10, -4 },
              { -6214, 10, -4 },
              { 10343, 10, -4 },
              { 18634, 10, -4 },
              { -12302, 10, -4 },
              { -14986, 10, -4 },
              { 5617, 10, -4 },
              { -11721, 10, -4 },
              { -8016, 10, -4 },
              { -13622, 10, -4 },
              { 16445, 10, -4 },
              { 6708, 10, -4 },
              { -3516, 10, -3 },
              { -27213, 10, -4 },
              { -30302, 10, -4 },
              { 3832, 10, -4 },
              { -5016, 10, -4 },
              { -13842, 10, -4 },
              { 958, 10, -3 },
              { 3768, 10, -4 },
              { 15389, 10, -4 },
              { -3865, 10, -4 },
              { -13922, 10, -4 },
              { -6813, 10, -4 },
              { -14333, 10, -4 },
              { 3283, 10, -4 },
              { 30238, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03C7734B00000001"
              },
              {
                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 { 281152, 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 { 4576, 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 {
                  "12202030 40 17559690455199001647",
                  "12553582 1 18336542811387937211",
                  "14115302 16 17604157046299749935",
                  "14252887 29 18058181677192375415",
                  "14787075 74 18119527884755578828",
                  "15757776 16 18337668736700573375",
                  "16945 1 18272369797926184612",
                  "200 152 18113896082912789991",
                  "20369508 70 18119796157440554567",
                  "20645477 70 17838331140843597255",
                  "20711985 344 18267322966561308645",
                  "21041028 32 14836133160451181786",
                  "21501502 16 18115584821019385024",
                  "22344851 262 17096947775483368412",
                  "23402539 116 18410013247201139518",
                  "23419403 2 16958663421812359224",
                  "23493267 7 17985832523388771608",
                  "23557571 272 18342461426434534333",
                  "23598291 2 17460027375382967810",
                  "25 1 11963654647745643453",
                  "3286 77 16917353674787548962",
                  "568465 68 16056890147267024518",
                  "57100710 210 18341891866246980350",
                  "81228 2 18339656546708275273"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 31753, 10, -2 },
                  { 643, 10, -2 },
                  { 234, 10, -2 },
                  { 176, 10, -2 },
                  { 275, 10, -2 },
                  { 173, 10, -2 },
                  { 43, 10, -2 },
                  { -34, 10, -1 },
                  { 5, 10, -1 },
                  { 244, 10, -2 },
                  { -11, 10, -2 },
                  { -116, 10, -2 },
                  { -48, 10, -2 },
                  { -36, 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 { 591797, 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 { 1982, 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,
              66,
              54,
              73,
              52,
              13,
              9,
              25,
              71,
              24,
              85,
              135,
              117,
              120,
              40,
              41,
              129,
              16,
              72,
              20,
              84,
              103,
              144,
              42,
              136,
              10,
              112,
              26,
              46,
              101,
              27,
              11,
              63,
              108,
              62,
              49,
              97,
              93,
              50,
              109,
              91,
              137,
              127,
              123,
              110,
              100,
              134,
              90,
              96,
              119,
              94,
              125,
              36,
              64,
              21,
              145,
              7,
              39,
              76,
              113,
              124,
              38,
              53,
              23,
              118,
              28,
              6,
              33,
              105,
              131,
              2,
              67,
              130,
              45,
              132,
              114,
              55,
              92,
              82,
              77,
              75,
              59,
              115,
              128,
              142,
              74,
              61,
              47,
              19,
              5,
              79,
              60,
              95,
              99,
              18,
              89,
              107,
              22,
              32,
              8,
              56,
              111,
              12,
              78,
              80,
              3,
              37,
              30,
              83,
              138,
              102,
              31,
              143,
              69,
              139,
              116,
              65,
              48,
              57,
              34,
              140,
              29,
              44,
              88,
              4,
              81,
              86,
              126,
              15,
              17,
              70,
              51,
              98,
              43,
              121,
              87,
              14,
              68,
              122,
              106,
              104,
              58,
              35,
              141,
              133
            }
          }
        }
      }
    },
    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 {
          "5",
          "1 -0.65",
          "11 0.66",
          "2 -0.57",
          "3 0.06",
          "44 0.5"
        }
      },
      {
        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 { 9, 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 {
          "9",
          "1 1 acceptor",
          "1 12 hydrophobe",
          "1 13 hydrophobe",
          "1 14 hydrophobe",
          "1 16 hydrophobe",
          "1 2 acceptor",
          "3 1 2 11 anion",
          "5 4 6 9 10 15 hydrophobe",
          "6 3 4 5 7 8 9 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 16,
      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
    }
  }
}