PC-Compounds ::= {
  {
    id {
      id cid 71296127
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 5,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        23
      },
      aid2 {
        8,
        16,
        13,
        40,
        4,
        7,
        11,
        9,
        19,
        23,
        22,
        8,
        10,
        9,
        12,
        14,
        24,
        25,
        13,
        26,
        27,
        15,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        17,
        18,
        19,
        38,
        20,
        39,
        21,
        21,
        22,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        triple,
        double,
        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
      }
    },
    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
        },
        conformers {
          {
            x {
              { 105, 10, -4 },
              { 54986, 10, -4 },
              { 30549, 10, -4 },
              { 25558, 10, -4 },
              { -26635, 10, -4 },
              { -56357, 10, -4 },
              { 2232, 10, -3 },
              { 11167, 10, -4 },
              { 13717, 10, -4 },
              { 25822, 10, -4 },
              { 43555, 10, -4 },
              { 5024, 10, -4 },
              { 54434, 10, -4 },
              { 18577, 10, -4 },
              { -2222, 10, -4 },
              { -11966, 10, -4 },
              { -13124, 10, -4 },
              { -23176, 10, -4 },
              { -25493, 10, -4 },
              { -35545, 10, -4 },
              { -36704, 10, -4 },
              { -4703, 10, -3 },
              { -27561, 10, -4 },
              { 23149, 10, -4 },
              { 36535, 10, -4 },
              { 42906, 10, -4 },
              { 4584, 10, -3 },
              { -2398, 10, -4 },
              { 11034, 10, -4 },
              { 52692, 10, -4 },
              { 6416, 10, -3 },
              { 20648, 10, -4 },
              { 21879, 10, -4 },
              { 7748, 10, -4 },
              { -8598, 10, -4 },
              { -8527, 10, -4 },
              { 4929, 10, -4 },
              { -455, 10, -3 },
              { -22172, 10, -4 },
              { 62127, 10, -4 },
              { -46321, 10, -4 },
              { -28441, 10, -4 }
            },
            y {
              { -6049, 10, -4 },
              { -14014, 10, -4 },
              { 671, 10, -4 },
              { -7776, 10, -4 },
              { 25051, 10, -4 },
              { -21482, 10, -4 },
              { 2678, 10, -4 },
              { -4985, 10, -4 },
              { -11198, 10, -4 },
              { 11563, 10, -4 },
              { 6569, 10, -4 },
              { -20564, 10, -4 },
              { -153, 10, -4 },
              { 25059, 10, -4 },
              { -14004, 10, -4 },
              { -2334, 10, -4 },
              { 9516, 10, -4 },
              { -10372, 10, -4 },
              { 13328, 10, -4 },
              { -656, 10, -3 },
              { 529, 10, -3 },
              { -14795, 10, -4 },
              { 34563, 10, -4 },
              { 6607, 10, -4 },
              { 13553, 10, -4 },
              { 17272, 10, -4 },
              { 5532, 10, -4 },
              { -25034, 10, -4 },
              { -28927, 10, -4 },
              { 773, 10, -4 },
              { 4304, 10, -4 },
              { 30255, 10, -4 },
              { 31449, 10, -4 },
              { 2378, 10, -3 },
              { -5746, 10, -4 },
              { -21367, 10, -4 },
              { -10047, 10, -4 },
              { 15978, 10, -4 },
              { -196, 10, -2 },
              { -17867, 10, -4 },
              { 8325, 10, -4 },
              { 4361, 10, -3 }
            },
            z {
              { 13265, 10, -4 },
              { -33, 10, -3 },
              { -3331, 10, -4 },
              { -12517, 10, -4 },
              { -11465, 10, -4 },
              { 8893, 10, -4 },
              { 736, 10, -3 },
              { 5003, 10, -4 },
              { -7371, 10, -4 },
              { 18602, 10, -4 },
              { -5506, 10, -4 },
              { -14706, 10, -4 },
              { 2799, 10, -4 },
              { 18027, 10, -4 },
              { -26522, 10, -4 },
              { 8189, 10, -4 },
              { 923, 10, -4 },
              { 10254, 10, -4 },
              { -4277, 10, -4 },
              { 5052, 10, -4 },
              { -2212, 10, -4 },
              { 7173, 10, -4 },
              { -173, 10, -2 },
              { 28021, 10, -4 },
              { 19281, 10, -4 },
              { -3297, 10, -4 },
              { -16184, 10, -4 },
              { -7999, 10, -4 },
              { -18501, 10, -4 },
              { 13543, 10, -4 },
              { 482, 10, -4 },
              { 8613, 10, -4 },
              { 26279, 10, -4 },
              { 18921, 10, -4 },
              { -2327, 10, -3 },
              { -31606, 10, -4 },
              { -33813, 10, -4 },
              { -742, 10, -4 },
              { 15927, 10, -4 },
              { 5028, 10, -4 },
              { -6299, 10, -4 },
              { -2285, 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 "043FE47F00000001"
              },
              {
                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 { 370182, 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 { 45672, 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 {
                  "10165383 225 17698446859814534976",
                  "11640471 11 16588595184309338669",
                  "12035758 1 17774992523563068258",
                  "12107183 9 17173191111635588368",
                  "12166972 35 16226617406719105055",
                  "12236239 1 16443062833040295355",
                  "12403259 415 18201432601815555272",
                  "13140716 1 17273970427724551594",
                  "13583140 156 18340186532275990418",
                  "13911987 19 17917717915882731852",
                  "14294032 229 17024016074898341941",
                  "15961568 22 17898288552739782868",
                  "17349148 13 16877662383325396987",
                  "17980427 23 17386019372471857879",
                  "192875 21 17241058698550879903",
                  "19433438 38 18412829062078125722",
                  "20344682 1 18342466979811618599",
                  "21033648 29 18201139006462455296",
                  "23402539 116 18113900481159949551",
                  "23419403 2 17027375305758141797",
                  "23557571 272 18333455344129655623",
                  "23559900 14 18259980457537954763",
                  "238 59 17558523856272038421",
                  "469060 322 18198606912877684959",
                  "6049 1 18342173349982586497",
                  "7399639 24 18270671082389002401",
                  "7495541 125 18270967941801300386",
                  "7808743 9 17968937457649800773",
                  "81228 2 17267754973848832182"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 44167, 10, -2 },
                  { 996, 10, -2 },
                  { 269, 10, -2 },
                  { 187, 10, -2 },
                  { 27, 10, -1 },
                  { 188, 10, -2 },
                  { -67, 10, -2 },
                  { -245, 10, -2 },
                  { 179, 10, -2 },
                  { -216, 10, -2 },
                  { -105, 10, -2 },
                  { -33, 10, -2 },
                  { 26, 10, -2 },
                  { 282, 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 { 927193, 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 { 2498, 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 {
              1,
              95,
              99,
              67,
              50,
              32,
              68,
              61,
              112,
              78,
              121,
              54,
              109,
              102,
              8,
              84,
              111,
              81,
              90,
              115,
              43,
              58,
              41,
              39,
              96,
              88,
              97,
              103,
              101,
              106,
              51,
              22,
              57,
              117,
              30,
              66,
              92,
              98,
              75,
              55,
              27,
              116,
              7,
              118,
              108,
              100,
              70,
              113,
              94,
              53,
              15,
              85,
              123,
              86,
              69,
              29,
              120,
              40,
              104,
              110,
              114,
              17,
              31,
              3,
              72,
              124,
              37,
              91,
              64,
              42,
              47,
              105,
              49,
              80,
              45,
              14,
              73,
              60,
              122,
              2,
              93,
              76,
              24,
              83,
              44,
              16,
              28,
              89,
              119,
              52,
              4,
              63,
              38,
              46,
              48,
              87,
              25,
              77,
              18,
              59,
              71,
              33,
              82,
              62,
              13,
              107,
              79,
              36,
              12,
              74,
              65,
              10,
              19,
              23,
              35,
              34,
              5,
              9,
              20,
              11,
              6,
              21,
              26,
              56
            }
          }
        }
      }
    },
    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 {
          "26",
          "1 -0.14",
          "10 0.18",
          "11 0.26",
          "12 0.18",
          "13 0.28",
          "16 0.08",
          "17 -0.15",
          "18 -0.15",
          "19 0.14",
          "2 -0.68",
          "20 0.07",
          "21 -0.15",
          "22 0.48",
          "23 -0.11",
          "3 0.31",
          "38 0.15",
          "39 0.15",
          "4 -0.71",
          "40 0.4",
          "41 0.15",
          "42 0.18",
          "5 0.8",
          "6 -0.56",
          "7 -0.33",
          "8 0.06",
          "9 0.11"
        }
      },
      {
        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 { 6, 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 14 hydrophobe",
          "1 15 hydrophobe",
          "1 2 acceptor",
          "1 2 donor",
          "1 4 acceptor",
          "1 6 acceptor",
          "5 3 4 7 8 9 rings",
          "6 16 17 18 19 20 21 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 1
    }
  }
}