PC-Compounds ::= {
  {
    id {
      id cid 71068797
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15
      },
      aid2 {
        13,
        37,
        3,
        4,
        5,
        6,
        7,
        8,
        16,
        9,
        17,
        18,
        10,
        19,
        20,
        21,
        22,
        23,
        11,
        12,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        13,
        33,
        14,
        34,
        15,
        15,
        35,
        36
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 2,
        top 7,
        bottom 8,
        below 16,
        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
        },
        conformers {
          {
            x {
              { -34048, 10, -4 },
              { 1781, 10, -3 },
              { 7206, 10, -4 },
              { 32411, 10, -4 },
              { 14793, 10, -4 },
              { 17054, 10, -4 },
              { -7434, 10, -4 },
              { 9697, 10, -4 },
              { 356, 10, -2 },
              { 24198, 10, -4 },
              { -14147, 10, -4 },
              { -14074, 10, -4 },
              { -27499, 10, -4 },
              { -27427, 10, -4 },
              { -34139, 10, -4 },
              { 8328, 10, -4 },
              { 39572, 10, -4 },
              { 3464, 10, -3 },
              { 14606, 10, -4 },
              { 4816, 10, -4 },
              { 18184, 10, -4 },
              { 25025, 10, -4 },
              { 7529, 10, -4 },
              { 1014, 10, -3 },
              { 19153, 10, -4 },
              { 1869, 10, -4 },
              { 29575, 10, -4 },
              { 46109, 10, -4 },
              { 34088, 10, -4 },
              { 209, 10, -2 },
              { 24255, 10, -4 },
              { 3444, 10, -3 },
              { -9109, 10, -4 },
              { -9131, 10, -4 },
              { -32586, 10, -4 },
              { -44537, 10, -4 },
              { -43179, 10, -4 }
            },
            y {
              { -18875, 10, -4 },
              { 462, 10, -4 },
              { 7768, 10, -4 },
              { 3221, 10, -4 },
              { -14906, 10, -4 },
              { 5697, 10, -4 },
              { 5326, 10, -4 },
              { 22852, 10, -4 },
              { -1134, 10, -4 },
              { -23685, 10, -4 },
              { -5798, 10, -4 },
              { 14225, 10, -4 },
              { -8025, 10, -4 },
              { 11999, 10, -4 },
              { 873, 10, -4 },
              { 3456, 10, -4 },
              { -1673, 10, -4 },
              { 13926, 10, -4 },
              { -18708, 10, -4 },
              { -16663, 10, -4 },
              { 1657, 10, -3 },
              { 1499, 10, -4 },
              { 3097, 10, -4 },
              { 28403, 10, -4 },
              { 2461, 10, -3 },
              { 27377, 10, -4 },
              { 4224, 10, -4 },
              { 1004, 10, -4 },
              { -11873, 10, -4 },
              { -34116, 10, -4 },
              { -20876, 10, -4 },
              { -2333, 10, -3 },
              { -12741, 10, -4 },
              { 22871, 10, -4 },
              { 189, 10, -2 },
              { -753, 10, -4 },
              { -18849, 10, -4 }
            },
            z {
              { -9129, 10, -4 },
              { 3191, 10, -4 },
              { -6157, 10, -4 },
              { -1717, 10, -4 },
              { 324, 10, -3 },
              { 17749, 10, -4 },
              { -2456, 10, -4 },
              { -8119, 10, -4 },
              { -15975, 10, -4 },
              { 11444, 10, -4 },
              { -7533, 10, -4 },
              { 5989, 10, -4 },
              { -4164, 10, -4 },
              { 9355, 10, -4 },
              { 4282, 10, -4 },
              { -16211, 10, -4 },
              { 4998, 10, -4 },
              { -825, 10, -4 },
              { -7041, 10, -4 },
              { 7409, 10, -4 },
              { 18213, 10, -4 },
              { 23981, 10, -4 },
              { 22478, 10, -4 },
              { 129, 10, -3 },
              { -13342, 10, -4 },
              { -14326, 10, -4 },
              { -23353, 10, -4 },
              { -18205, 10, -4 },
              { -1736, 10, -3 },
              { 10877, 10, -4 },
              { 22007, 10, -4 },
              { 764, 10, -3 },
              { -14209, 10, -4 },
              { 10297, 10, -4 },
              { 15968, 10, -4 },
              { 699, 10, -3 },
              { -5777, 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 "043C6C7D00000001"
              },
              {
                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 { 45366, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 35829, 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 {
                  "11578080 2 18195778873960050537",
                  "12326174 3 17458057192448907208",
                  "12423570 1 11975596426355172844",
                  "124424 183 16056324916458959556",
                  "12500047 106 18201155434680590097",
                  "12553582 1 18333732411773594803",
                  "12932764 1 18341048536459636073",
                  "13538477 17 18342738485973900529",
                  "14144814 61 18412826854633565217",
                  "14178342 30 18338783576897609851",
                  "14787075 74 17553181608155223017",
                  "15219456 202 14056716859395316156",
                  "15375462 189 18408610240230754555",
                  "15653759 3 16702306745251298448",
                  "15775835 57 18201164264932520585",
                  "16945 1 18187080693306412321",
                  "17804303 29 17846789472434909773",
                  "18522851 12 18338243665080490930",
                  "19422 9 18342747307931516382",
                  "19786989 88 16443648864179412422",
                  "20361792 2 17822285730496795961",
                  "20645477 70 17385716963824773283",
                  "22445834 79 18410295791851534201",
                  "2255824 54 18115593793248706092",
                  "232386 152 18057873663443957402",
                  "23402539 116 18335426751467311316",
                  "23463225 33 18264488386439748402",
                  "23552423 10 18337953505985687469",
                  "23559900 14 17632297865101478452",
                  "23598291 2 18193563272119368019",
                  "2748010 2 18118107083445075132",
                  "449060 23 18343309179679309046",
                  "53748568 43 18336275560656907078",
                  "7364860 26 17986956451795212744",
                  "77492 1 18409736157386232797",
                  "8030462 33 18411132532948120811"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 30282, 10, -2 },
                  { 593, 10, -2 },
                  { 206, 10, -2 },
                  { 136, 10, -2 },
                  { 129, 10, -2 },
                  { 43, 10, -2 },
                  { 17, 10, -2 },
                  { 156, 10, -2 },
                  { -71, 10, -2 },
                  { -33, 10, -2 },
                  { 7, 10, -2 },
                  { -65, 10, -2 },
                  { 2, 10, -2 },
                  { -123, 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 { 606365, 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 { 1802, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              3,
              21,
              46,
              31,
              22,
              47,
              51,
              44,
              18,
              56,
              28,
              39,
              53,
              13,
              40,
              27,
              48,
              25,
              45,
              10,
              55,
              50,
              11,
              57,
              52,
              14,
              20,
              33,
              9,
              5,
              41,
              12,
              43,
              29,
              32,
              8,
              26,
              49,
              16,
              19,
              37,
              23,
              7,
              54,
              42,
              38,
              6,
              2,
              15,
              17,
              24,
              36,
              30,
              34,
              4,
              35
            }
          }
        }
      }
    },
    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 {
          "13",
          "1 -0.53",
          "11 -0.15",
          "12 -0.15",
          "13 0.08",
          "14 -0.15",
          "15 -0.15",
          "3 0.14",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.45",
          "7 -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 { 4, 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 {
          "7",
          "1 1 donor",
          "1 10 hydrophobe",
          "1 6 hydrophobe",
          "1 8 hydrophobe",
          "1 9 hydrophobe",
          "4 2 3 4 5 hydrophobe",
          "6 7 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      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 9
    }
  }
}