PC-Compounds ::= {
  {
    id {
      id cid 4781
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23
      },
      aid2 {
        7,
        8,
        4,
        7,
        11,
        8,
        12,
        6,
        7,
        8,
        24,
        9,
        25,
        26,
        10,
        27,
        28,
        13,
        29,
        30,
        14,
        16,
        15,
        17,
        31,
        32,
        33,
        18,
        34,
        19,
        35,
        20,
        36,
        21,
        37,
        22,
        38,
        23,
        39,
        22,
        40,
        23,
        41,
        42,
        43
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 20818, 10, -4 },
              { 4591, 10, -4 },
              { 186, 10, -3 },
              { -3558, 10, -4 },
              { 16509, 10, -4 },
              { 30072, 10, -4 },
              { 13514, 10, -4 },
              { 541, 10, -3 },
              { 31113, 10, -4 },
              { 44899, 10, -4 },
              { -1218, 10, -4 },
              { -17422, 10, -4 },
              { 46091, 10, -4 },
              { 3172, 10, -4 },
              { -21592, 10, -4 },
              { -8627, 10, -4 },
              { -26863, 10, -4 },
              { 17, 10, -3 },
              { -35135, 10, -4 },
              { -11628, 10, -4 },
              { -40406, 10, -4 },
              { -7229, 10, -4 },
              { -44542, 10, -4 },
              { 15944, 10, -4 },
              { 31831, 10, -4 },
              { 37953, 10, -4 },
              { 23499, 10, -4 },
              { 29408, 10, -4 },
              { 46736, 10, -4 },
              { 52674, 10, -4 },
              { 44647, 10, -4 },
              { 38644, 10, -4 },
              { 56018, 10, -4 },
              { 8507, 10, -4 },
              { -1469, 10, -3 },
              { -11572, 10, -4 },
              { -24314, 10, -4 },
              { 3499, 10, -4 },
              { -38354, 10, -4 },
              { -1723, 10, -3 },
              { -47755, 10, -4 },
              { -9552, 10, -4 },
              { -55089, 10, -4 }
            },
            y {
              { 8807, 10, -4 },
              { -30951, 10, -4 },
              { 3512, 10, -4 },
              { -8608, 10, -4 },
              { -13669, 10, -4 },
              { -15889, 10, -4 },
              { 1041, 10, -4 },
              { -19201, 10, -4 },
              { -8724, 10, -4 },
              { -10704, 10, -4 },
              { 16419, 10, -4 },
              { -1071, 10, -3 },
              { -3314, 10, -4 },
              { 27923, 10, -4 },
              { -22241, 10, -4 },
              { 17594, 10, -4 },
              { -1248, 10, -4 },
              { 4053, 10, -3 },
              { -24299, 10, -4 },
              { 30203, 10, -4 },
              { -3308, 10, -4 },
              { 4167, 10, -3 },
              { -14833, 10, -4 },
              { -18441, 10, -4 },
              { -26622, 10, -4 },
              { -12204, 10, -4 },
              { -1246, 10, -3 },
              { 2036, 10, -4 },
              { -21384, 10, -4 },
              { -7088, 10, -4 },
              { 745, 10, -3 },
              { -6897, 10, -4 },
              { -4882, 10, -4 },
              { 27654, 10, -4 },
              { -29677, 10, -4 },
              { 9058, 10, -4 },
              { 7469, 10, -4 },
              { 49467, 10, -4 },
              { -3322, 10, -3 },
              { 31097, 10, -4 },
              { 3972, 10, -4 },
              { 51487, 10, -4 },
              { -16443, 10, -4 }
            },
            z {
              { 21247, 10, -4 },
              { 1715, 10, -4 },
              { 7852, 10, -4 },
              { 2923, 10, -4 },
              { 13601, 10, -4 },
              { 7154, 10, -4 },
              { 1527, 10, -3 },
              { 4974, 10, -4 },
              { -6307, 10, -4 },
              { -12606, 10, -4 },
              { 2572, 10, -4 },
              { 232, 10, -4 },
              { -25839, 10, -4 },
              { 9169, 10, -4 },
              { -6455, 10, -4 },
              { -9212, 10, -4 },
              { 4281, 10, -4 },
              { 4011, 10, -4 },
              { -9083, 10, -4 },
              { -14368, 10, -4 },
              { 1654, 10, -4 },
              { -7756, 10, -4 },
              { -5028, 10, -4 },
              { 23446, 10, -4 },
              { 5731, 10, -4 },
              { 13838, 10, -4 },
              { -13254, 10, -4 },
              { -5124, 10, -4 },
              { -14259, 10, -4 },
              { -5776, 10, -4 },
              { -24469, 10, -4 },
              { -33017, 10, -4 },
              { -30174, 10, -4 },
              { 18596, 10, -4 },
              { -10261, 10, -4 },
              { -15221, 10, -4 },
              { 10213, 10, -4 },
              { 921, 10, -3 },
              { -14377, 10, -4 },
              { -23631, 10, -4 },
              { 4966, 10, -4 },
              { -11781, 10, -4 },
              { -7058, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000012AD00000001"
              },
              {
                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 { 782418, 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 { 35522, 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 {
                  "10369192 42 17201337802391171616",
                  "104564 63 18263924341411838103",
                  "10764073 3 13897455744096634170",
                  "10871710 139 18116739347057634380",
                  "12035759 4 18114472162491707708",
                  "12054548 360 18410852140123729741",
                  "12553582 1 18408597059472287483",
                  "12788726 201 18263089837924985030",
                  "13140716 1 18194372564396360809",
                  "13149001 5 17900835043207325562",
                  "14347332 77 18267594498837176158",
                  "14363568 33 18189911975009627505",
                  "14790565 3 17836088870977357177",
                  "14910302 57 17772489906022800270",
                  "14955137 171 18194712399700016531",
                  "15210252 30 18113619023062467228",
                  "15475509 8 18129964294665595431",
                  "16945 1 18052516803837800083",
                  "17357779 13 18196061448885290669",
                  "17980427 26 15408333429898477840",
                  "1813 80 18340767130181322479",
                  "20600515 1 18197199537524542050",
                  "20691752 17 18334851757544844714",
                  "21285901 2 17987812795090682943",
                  "21330990 113 17559693753581092550",
                  "22182313 1 18056732404992144296",
                  "22907989 373 18192711137738959261",
                  "23557571 272 18340478990042856330",
                  "23558518 356 17756145583554754635",
                  "23559900 14 18057883744017265111",
                  "23566358 27 17906183102573167091",
                  "2748010 2 18124842786050261944",
                  "352729 6 17331105101814950347",
                  "4409770 3 17977362963866204091",
                  "532947 4 18050010183794161276",
                  "57262259 84 18129112129998427340",
                  "59444896 2 17618840942390023921",
                  "6287921 2 17839454828108877135",
                  "7164475 11 18264488382698967990",
                  "7364860 26 18051968418482417633",
                  "81228 2 18044080264456652201"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 45163, 10, -2 },
                  { 673, 10, -2 },
                  { 466, 10, -2 },
                  { 168, 10, -2 },
                  { 186, 10, -2 },
                  { 56, 10, -1 },
                  { -29, 10, -2 },
                  { -585, 10, -2 },
                  { -383, 10, -2 },
                  { -187, 10, -2 },
                  { -66, 10, -2 },
                  { 198, 10, -2 },
                  { 21, 10, -2 },
                  { 5, 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 { 968582, 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 { 2483, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              6,
              17,
              18,
              2,
              5,
              16,
              7,
              8,
              3,
              14,
              10,
              4,
              9,
              13,
              15,
              12,
              11
            }
          }
        }
      }
    },
    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 {
          "29",
          "1 -0.57",
          "11 0.12",
          "12 0.12",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "3 -0.18",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.18",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 0.12",
          "7 0.57",
          "8 0.57"
        }
      },
      {
        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 { 56, 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 {
          "7",
          "1 1 acceptor",
          "1 13 hydrophobe",
          "1 2 acceptor",
          "1 5 anion",
          "5 3 4 5 7 8 rings",
          "6 11 14 16 18 20 22 rings",
          "6 12 15 17 19 21 23 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 2
    }
  }
}