PC-Compounds ::= {
  {
    id {
      id cid 45042662
    },
    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
      },
      element {
        br,
        s,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        11,
        11,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17
      },
      aid2 {
        18,
        12,
        8,
        10,
        8,
        12,
        13,
        10,
        12,
        20,
        8,
        9,
        10,
        11,
        19,
        14,
        15,
        21,
        22,
        23,
        16,
        24,
        17,
        25,
        18,
        26,
        18,
        27
      },
      order {
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop 8,
        lbottom 10,
        right 9,
        rtop 19,
        rbottom 11,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -59766, 10, -4 },
              { 45437, 10, -4 },
              { 22898, 10, -4 },
              { -3294, 10, -4 },
              { 33308, 10, -4 },
              { 1968, 10, -3 },
              { 8983, 10, -4 },
              { 22197, 10, -4 },
              { -2172, 10, -4 },
              { 755, 10, -3 },
              { -15937, 10, -4 },
              { 32491, 10, -4 },
              { 46688, 10, -4 },
              { -22389, 10, -4 },
              { -22548, 10, -4 },
              { -35451, 10, -4 },
              { -35611, 10, -4 },
              { -42063, 10, -4 },
              { -1673, 10, -4 },
              { 19158, 10, -4 },
              { 52124, 10, -4 },
              { 46205, 10, -4 },
              { 5213, 10, -3 },
              { -17366, 10, -4 },
              { -17649, 10, -4 },
              { -40336, 10, -4 },
              { -40622, 10, -4 }
            },
            y {
              { -8939, 10, -4 },
              { -21587, 10, -4 },
              { 24312, 10, -4 },
              { -15273, 10, -4 },
              { 3334, 10, -4 },
              { -16168, 10, -4 },
              { 5182, 10, -4 },
              { 12027, 10, -4 },
              { 12631, 10, -4 },
              { -9529, 10, -4 },
              { 7459, 10, -4 },
              { -10778, 10, -4 },
              { 9381, 10, -4 },
              { 4741, 10, -4 },
              { 5284, 10, -4 },
              { -15, 10, -3 },
              { 395, 10, -4 },
              { -2322, 10, -4 },
              { 23496, 10, -4 },
              { -2632, 10, -3 },
              { 6223, 10, -4 },
              { 20302, 10, -4 },
              { 6122, 10, -4 },
              { 6389, 10, -4 },
              { 7359, 10, -4 },
              { -2216, 10, -4 },
              { -1243, 10, -4 }
            },
            z {
              { 31, 10, -4 },
              { 135, 10, -4 },
              { -134, 10, -4 },
              { 79, 10, -4 },
              { -11, 10, -4 },
              { 92, 10, -4 },
              { -26, 10, -4 },
              { -63, 10, -4 },
              { -67, 10, -4 },
              { 52, 10, -4 },
              { -42, 10, -4 },
              { 66, 10, -4 },
              { -41, 10, -4 },
              { -12107, 10, -4 },
              { 12046, 10, -4 },
              { -12084, 10, -4 },
              { 1207, 10, -3 },
              { 5, 10, -4 },
              { -113, 10, -4 },
              { 147, 10, -4 },
              { 8919, 10, -4 },
              { -102, 10, -4 },
              { -8961, 10, -4 },
              { -21609, 10, -4 },
              { 21528, 10, -4 },
              { -21572, 10, -4 },
              { 21576, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.01.29"
                },
                value sval "02AF4BE600000001"
              },
              {
                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 { 539303, 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 {
                  "10366900 7 17530971250057174323",
                  "11471102 20 18409729560543085564",
                  "11615757 297 18413671296685531139",
                  "11806522 49 18410575076073144321",
                  "12032990 46 18337393717286444982",
                  "12236239 1 17846781810688013737",
                  "12403259 226 18334287630918161604",
                  "13140716 1 18122903389969345368",
                  "13533116 47 18272369784577085179",
                  "13690532 89 18410854326589299922",
                  "13760787 5 18341610395396191356",
                  "13862211 1 18337390423263307066",
                  "14350574 20 18334860493492506758",
                  "14386348 63 17749111101739018833",
                  "15196674 1 18410573950791751744",
                  "15375462 189 17989485247203179233",
                  "16945 1 18410573989916098732",
                  "17834072 33 18272088327413090327",
                  "17862501 102 18131632261767034147",
                  "1813 80 18128831750317524774",
                  "19422 9 17988646289724138981",
                  "200 152 18343016692812710833",
                  "20028762 73 18273491265079644919",
                  "20279233 1 17603588534405553673",
                  "20645477 70 18334854996187490862",
                  "21065198 48 18131077008764331113",
                  "21267235 1 18341055125477733182",
                  "221490 88 18335425707073099522",
                  "23402539 116 18198619935186682134",
                  "23557571 272 17168136845740605101",
                  "23559900 14 16732989729694887474",
                  "2871803 45 18113334193895483595",
                  "3286 77 18408324362928558621",
                  "33824 294 18334856125621504114",
                  "34797466 226 16226345762627142390",
                  "42630746 31 18412825819778659388",
                  "465052 167 18413394232529951127",
                  "474 4 17771894189452920512",
                  "5104073 3 18341328890344323208",
                  "77492 1 17775568649985711365"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 35852, 10, -2 },
                  { 1092, 10, -2 },
                  { 187, 10, -2 },
                  { 95, 10, -2 },
                  { 467, 10, -2 },
                  { 13, 10, -2 },
                  { 0, 10, 0 },
                  { 374, 10, -2 },
                  { 3, 10, -2 },
                  { -245, 10, -2 },
                  { 1, 10, -2 },
                  { 98, 10, -2 },
                  { -7, 10, -2 },
                  { -4, 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 { 743859, 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 { 2097, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.01.29"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    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 {
          "24",
          "1 -0.11",
          "10 0.62",
          "11 0.03",
          "12 0.5",
          "13 0.3",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.11",
          "19 0.15",
          "2 -0.38",
          "20 0.37",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "3 -0.57",
          "4 -0.57",
          "5 -0.42",
          "6 -0.49",
          "7 0.03",
          "8 0.62",
          "9 -0.18"
        }
      },
      {
        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 { 14, 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 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "6 11 14 15 16 17 18 rings",
          "6 5 6 7 8 10 12 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}