PC-Compounds ::= {
  {
    id {
      id cid 71197752
    },
    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
      },
      element {
        o,
        o,
        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,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14
      },
      aid2 {
        15,
        33,
        15,
        4,
        5,
        6,
        7,
        8,
        9,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        10,
        11,
        26,
        27,
        28,
        12,
        29,
        13,
        30,
        14,
        31,
        14,
        32,
        15
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 3,
        top 9,
        bottom 8,
        below 16,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { 41437, 10, -4 },
              { 43575, 10, -4 },
              { -29364, 10, -4 },
              { -20353, 10, -4 },
              { -44319, 10, -4 },
              { -27334, 10, -4 },
              { -26263, 10, -4 },
              { -5327, 10, -4 },
              { -24192, 10, -4 },
              { 1644, 10, -4 },
              { 1425, 10, -4 },
              { 15367, 10, -4 },
              { 15149, 10, -4 },
              { 22121, 10, -4 },
              { 36432, 10, -4 },
              { -22268, 10, -4 },
              { -50644, 10, -4 },
              { -46297, 10, -4 },
              { -47656, 10, -4 },
              { -33888, 10, -4 },
              { -17092, 10, -4 },
              { -29736, 10, -4 },
              { -16213, 10, -4 },
              { -33278, 10, -4 },
              { -27063, 10, -4 },
              { -2411, 10, -3 },
              { -17395, 10, -4 },
              { -34225, 10, -4 },
              { -3469, 10, -4 },
              { -3688, 10, -4 },
              { 20619, 10, -4 },
              { 20006, 10, -4 },
              { 51091, 10, -4 }
            },
            y {
              { -996, 10, -3 },
              { 10936, 10, -4 },
              { 3595, 10, -4 },
              { -2354, 10, -4 },
              { 2514, 10, -4 },
              { -4542, 10, -4 },
              { 18345, 10, -4 },
              { -14, 10, -2 },
              { -16643, 10, -4 },
              { 10121, 10, -4 },
              { -12045, 10, -4 },
              { 10996, 10, -4 },
              { -11169, 10, -4 },
              { 351, 10, -4 },
              { 1256, 10, -4 },
              { 3808, 10, -4 },
              { 7358, 10, -4 },
              { 7399, 10, -4 },
              { -7889, 10, -4 },
              { -774, 10, -4 },
              { -3762, 10, -4 },
              { -15137, 10, -4 },
              { 19618, 10, -4 },
              { 22376, 10, -4 },
              { 24525, 10, -4 },
              { -23842, 10, -4 },
              { -20373, 10, -4 },
              { -16821, 10, -4 },
              { 18477, 10, -4 },
              { -21089, 10, -4 },
              { 20053, 10, -4 },
              { -1967, 10, -3 },
              { -9249, 10, -4 }
            },
            z {
              { -782, 10, -3 },
              { 863, 10, -4 },
              { -3797, 10, -4 },
              { 7696, 10, -4 },
              { -59, 10, -4 },
              { -16788, 10, -4 },
              { -6976, 10, -4 },
              { 5141, 10, -4 },
              { 11978, 10, -4 },
              { 8781, 10, -4 },
              { -832, 10, -4 },
              { 6448, 10, -4 },
              { -3164, 10, -4 },
              { 478, 10, -4 },
              { -1948, 10, -4 },
              { 16618, 10, -4 },
              { -7592, 10, -4 },
              { 9545, 10, -4 },
              { 645, 10, -4 },
              { -24739, 10, -4 },
              { -20564, 10, -4 },
              { -15509, 10, -4 },
              { -11123, 10, -4 },
              { -14374, 10, -4 },
              { 2033, 10, -4 },
              { 3752, 10, -4 },
              { 19736, 10, -4 },
              { 1636, 10, -3 },
              { 1348, 10, -3 },
              { -3965, 10, -4 },
              { 9366, 10, -4 },
              { -7874, 10, -4 },
              { -9411, 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 "043E643800000001"
              },
              {
                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 { 502563, 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 { 30505, 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 {
                  "10498660 4 17605543367517655373",
                  "10608611 8 18335701667290618608",
                  "11401426 45 17988917873375277864",
                  "11471102 20 18272934920921931112",
                  "12138202 97 17967805059683798667",
                  "12236239 1 16558755611573847155",
                  "12251169 10 8358249371919420589",
                  "124424 183 18408039602597311114",
                  "12932764 1 18130492077115320203",
                  "13288520 33 15195291910745097436",
                  "13296908 3 18410300232953414722",
                  "13581323 91 16443347567860045747",
                  "13760787 19 17675927607852628122",
                  "13760787 5 17917441929662793514",
                  "14911166 2 18273217504042376092",
                  "14943859 89 17458343043896773441",
                  "14993402 34 17060338534992778132",
                  "15219456 202 18409173233160378467",
                  "15653759 3 17968381242119904539",
                  "15775835 57 18131066039386000677",
                  "16945 1 18260536836259972113",
                  "18186145 218 18040718060951455338",
                  "18534176 82 18113900485386195795",
                  "19026448 4 18040722493399980946",
                  "19026448 5 16515685580655608042",
                  "200 152 17418092109194509059",
                  "20201158 50 18413110545750259579",
                  "20279233 1 18410016541631154474",
                  "20645477 56 17894352189421153797",
                  "20645477 70 17988929925222725126",
                  "21119208 17 17346596370230997557",
                  "23402539 116 18040708186964144799",
                  "23402655 69 18271800177941501493",
                  "23493267 7 18186520981916523354",
                  "23557571 272 17968948611721247803",
                  "23559900 14 18335422362047638274",
                  "25 1 18338231540783082905",
                  "2748010 2 18053943128196087034",
                  "4028521 119 18187916241056362013",
                  "4175511 318 17385719210087205895"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 29695, 10, -2 },
                  { 762, 10, -2 },
                  { 151, 10, -2 },
                  { 112, 10, -2 },
                  { 352, 10, -2 },
                  { 6, 10, -2 },
                  { -17, 10, -2 },
                  { 86, 10, -2 },
                  { -15, 10, -1 },
                  { -38, 10, -2 },
                  { 11, 10, -2 },
                  { -66, 10, -2 },
                  { -15, 10, -2 },
                  { 78, 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 { 60891, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 1731, 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,
              2,
              3
            }
          }
        }
      }
    },
    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 {
          "15",
          "1 -0.65",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 0.09",
          "15 0.63",
          "2 -0.57",
          "29 0.15",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.5",
          "4 0.14",
          "8 -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 { 3, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 9 hydrophobe",
          "3 1 2 15 anion",
          "4 3 5 6 7 hydrophobe",
          "6 8 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}