PC-Compounds ::= {
  {
    id {
      id cid 56928028
    },
    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 {
        s,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        10,
        11,
        13,
        16,
        21,
        7,
        8,
        9,
        12,
        21,
        36,
        10,
        28,
        29,
        11,
        30,
        31,
        12,
        13,
        32,
        33,
        34,
        35,
        16,
        14,
        15,
        17,
        16,
        18,
        19,
        37,
        20,
        38,
        20,
        39,
        40,
        22,
        23,
        24,
        25,
        41,
        26,
        42,
        27,
        43,
        27,
        44,
        45
      },
      order {
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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 {
              { 24451, 10, -4 },
              { -30604, 10, -4 },
              { -8971, 10, -4 },
              { 11025, 10, -4 },
              { -3684, 10, -4 },
              { 7906, 10, -4 },
              { -668, 10, -4 },
              { 2235, 10, -4 },
              { -10798, 10, -4 },
              { 14189, 10, -4 },
              { 17426, 10, -4 },
              { -5571, 10, -4 },
              { -25581, 10, -4 },
              { -34122, 10, -4 },
              { -28521, 10, -4 },
              { -13952, 10, -4 },
              { -48002, 10, -4 },
              { -36759, 10, -4 },
              { -56191, 10, -4 },
              { -50578, 10, -4 },
              { 1539, 10, -3 },
              { 29923, 10, -4 },
              { 39059, 10, -4 },
              { 34426, 10, -4 },
              { 527, 10, -2 },
              { 48066, 10, -4 },
              { 57204, 10, -4 },
              { -3731, 10, -4 },
              { -6464, 10, -4 },
              { -804, 10, -4 },
              { -1528, 10, -4 },
              { 16195, 10, -4 },
              { 1747, 10, -3 },
              { 20684, 10, -4 },
              { 21699, 10, -4 },
              { 12956, 10, -4 },
              { -52631, 10, -4 },
              { -32617, 10, -4 },
              { -6695, 10, -3 },
              { -56961, 10, -4 },
              { 35753, 10, -4 },
              { 2759, 10, -3 },
              { 59817, 10, -4 },
              { 51573, 10, -4 },
              { 67823, 10, -4 }
            },
            y {
              { -358, 10, -2 },
              { -23217, 10, -4 },
              { 2488, 10, -3 },
              { 17614, 10, -4 },
              { -22202, 10, -4 },
              { 355, 10, -3 },
              { -30529, 10, -4 },
              { -26687, 10, -4 },
              { -10589, 10, -4 },
              { -29793, 10, -4 },
              { -25489, 10, -4 },
              { 1604, 10, -4 },
              { -12191, 10, -4 },
              { -209, 10, -4 },
              { 12348, 10, -4 },
              { 13848, 10, -4 },
              { -15, 10, -2 },
              { 23642, 10, -4 },
              { 9765, 10, -4 },
              { 22318, 10, -4 },
              { 11476, 10, -4 },
              { 12198, 10, -4 },
              { 14761, 10, -4 },
              { 10297, 10, -4 },
              { 15423, 10, -4 },
              { 10959, 10, -4 },
              { 13522, 10, -4 },
              { -40887, 10, -4 },
              { -27193, 10, -4 },
              { -37026, 10, -4 },
              { -20644, 10, -4 },
              { -3632, 10, -3 },
              { -19838, 10, -4 },
              { -15187, 10, -4 },
              { -28894, 10, -4 },
              { -3633, 10, -4 },
              { -11178, 10, -4 },
              { 3354, 10, -3 },
              { 8742, 10, -4 },
              { 31081, 10, -4 },
              { 16216, 10, -4 },
              { 8496, 10, -4 },
              { 17407, 10, -4 },
              { 9525, 10, -4 },
              { 14045, 10, -4 }
            },
            z {
              { -461, 10, -4 },
              { 3197, 10, -4 },
              { -5309, 10, -4 },
              { 14438, 10, -4 },
              { 745, 10, -4 },
              { -3815, 10, -4 },
              { -10908, 10, -4 },
              { 13355, 10, -4 },
              { -243, 10, -4 },
              { -14264, 10, -4 },
              { 12814, 10, -4 },
              { -2378, 10, -4 },
              { 1252, 10, -4 },
              { 34, 10, -3 },
              { -1877, 10, -4 },
              { -3348, 10, -4 },
              { 1722, 10, -4 },
              { -2723, 10, -4 },
              { 875, 10, -4 },
              { -1345, 10, -4 },
              { 4732, 10, -4 },
              { 1707, 10, -4 },
              { 11931, 10, -4 },
              { -11356, 10, -4 },
              { 909, 10, -3 },
              { -14197, 10, -4 },
              { -3973, 10, -4 },
              { -8966, 10, -4 },
              { -19609, 10, -4 },
              { 15426, 10, -4 },
              { 21706, 10, -4 },
              { -22831, 10, -4 },
              { -17224, 10, -4 },
              { 11353, 10, -4 },
              { 22301, 10, -4 },
              { -8822, 10, -4 },
              { 3459, 10, -4 },
              { -4448, 10, -4 },
              { 1947, 10, -4 },
              { -2003, 10, -4 },
              { 22181, 10, -4 },
              { -19605, 10, -4 },
              { 17051, 10, -4 },
              { -24376, 10, -4 },
              { -6187, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0364A71C00000001"
              },
              {
                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 { 1000038, 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 { 45695, 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 {
                  "107951 10 18114188574781776226",
                  "1100329 8 17334504800010425841",
                  "11963148 33 18262234555893451643",
                  "12156800 1 15793739644435462346",
                  "12422481 6 18189315906468058530",
                  "12592029 89 18261114062605557776",
                  "12788726 201 17539425627150080966",
                  "13140716 1 18120096075027725617",
                  "13540713 4 18190471455024690285",
                  "13617811 41 18261117374516707245",
                  "14466204 15 18411132562923734728",
                  "14790565 3 18335988686991506892",
                  "14840074 17 17022910089858032324",
                  "15042514 8 18049445043655520579",
                  "15927050 60 18412823603333714782",
                  "16752209 62 18265610064720559482",
                  "20554085 129 18058710464859848096",
                  "20567600 347 18408326570937465366",
                  "20642791 35 18265336101267648683",
                  "20691752 17 17241051985828309971",
                  "20905425 154 18411422782374595694",
                  "21033648 29 17987788747895885632",
                  "21279426 13 18342183237134179142",
                  "22182313 1 18267328532670626055",
                  "23366157 5 17896883153424465371",
                  "23559900 14 17982447101348953927",
                  "3298306 158 18342459253117798638",
                  "338550 245 18261110777551616390",
                  "3411729 13 18335419019655753147",
                  "350125 39 18263362486849163628",
                  "4093350 32 17346044355485825765",
                  "5104073 3 18263935333030026705",
                  "5265222 85 18194692695081119884",
                  "5385378 56 18341903943837188115",
                  "59755656 215 18411141290629056844",
                  "59755656 520 18412537734704849388",
                  "7364860 26 18270115691451382119",
                  "9981440 41 18334298686327616147"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 53193, 10, -2 },
                  { 1091, 10, -2 },
                  { 41, 10, -1 },
                  { 118, 10, -2 },
                  { 76, 10, -2 },
                  { 372, 10, -2 },
                  { 3, 10, -2 },
                  { -908, 10, -2 },
                  { -33, 10, -2 },
                  { -155, 10, -2 },
                  { -11, 10, -2 },
                  { -123, 10, -2 },
                  { 27, 10, -2 },
                  { 41, 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 { 1156759, 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 { 2903, 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,
              2,
              5,
              6,
              3,
              4,
              7,
              8
            }
          }
        }
      }
    },
    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 {
          "37",
          "1 -0.46",
          "10 0.23",
          "11 0.23",
          "12 0.12",
          "13 0.47",
          "14 0.09",
          "15 0.09",
          "16 0.47",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.54",
          "22 0.09",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "3 -0.57",
          "36 0.37",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "5 -0.84",
          "6 -0.54",
          "7 0.37",
          "8 0.37",
          "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 { 52, 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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 6 donor",
          "6 1 5 7 8 10 11 rings",
          "6 14 15 17 18 19 20 rings",
          "6 22 23 24 25 26 27 rings",
          "6 9 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}