PC-Compounds ::= {
  {
    id {
      id cid 71347477
    },
    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
      },
      element {
        o,
        o,
        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,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17
      },
      aid2 {
        10,
        35,
        10,
        4,
        5,
        6,
        10,
        7,
        8,
        9,
        12,
        18,
        19,
        11,
        14,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        13,
        15,
        13,
        29,
        30,
        16,
        31,
        17,
        32,
        17,
        33,
        34
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 5,
        bottom 6,
        below 10,
        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
        },
        conformers {
          {
            x {
              { -26254, 10, -4 },
              { -11792, 10, -4 },
              { -817, 10, -3 },
              { -1391, 10, -3 },
              { -11193, 10, -4 },
              { 6856, 10, -4 },
              { -2899, 10, -3 },
              { -1138, 10, -3 },
              { -7017, 10, -4 },
              { -15318, 10, -4 },
              { 15926, 10, -4 },
              { -1516, 10, -4 },
              { 11075, 10, -4 },
              { 11901, 10, -4 },
              { 29676, 10, -4 },
              { 25616, 10, -4 },
              { 34488, 10, -4 },
              { -21333, 10, -4 },
              { -10214, 10, -4 },
              { -31759, 10, -4 },
              { -3464, 10, -3 },
              { -33042, 10, -4 },
              { -946, 10, -4 },
              { -15171, 10, -4 },
              { -16763, 10, -4 },
              { 3751, 10, -4 },
              { -9499, 10, -4 },
              { -1091, 10, -3 },
              { -4849, 10, -4 },
              { 1793, 10, -3 },
              { 5799, 10, -4 },
              { 36764, 10, -4 },
              { 29364, 10, -4 },
              { 45153, 10, -4 },
              { -31044, 10, -4 }
            },
            y {
              { -6405, 10, -4 },
              { -22702, 10, -4 },
              { 292, 10, -4 },
              { 1533, 10, -4 },
              { 13157, 10, -4 },
              { -2348, 10, -4 },
              { 4183, 10, -4 },
              { -11525, 10, -4 },
              { 13162, 10, -4 },
              { -11004, 10, -4 },
              { 8453, 10, -4 },
              { 24338, 10, -4 },
              { 22141, 10, -4 },
              { -15264, 10, -4 },
              { 6169, 10, -4 },
              { -17437, 10, -4 },
              { -6743, 10, -4 },
              { 17051, 10, -4 },
              { 11022, 10, -4 },
              { 1373, 10, -3 },
              { -3883, 10, -4 },
              { 4755, 10, -4 },
              { -12975, 10, -4 },
              { -20497, 10, -4 },
              { -11129, 10, -4 },
              { 12022, 10, -4 },
              { 23022, 10, -4 },
              { 1352, 10, -3 },
              { 34507, 10, -4 },
              { 30413, 10, -4 },
              { -24069, 10, -4 },
              { 14406, 10, -4 },
              { -27461, 10, -4 },
              { -8439, 10, -4 },
              { -13603, 10, -4 }
            },
            z {
              { -16108, 10, -4 },
              { -9415, 10, -4 },
              { -2527, 10, -4 },
              { 1171, 10, -3 },
              { -10668, 10, -4 },
              { -1553, 10, -4 },
              { 10869, 10, -4 },
              { 19339, 10, -4 },
              { 18947, 10, -4 },
              { -9551, 10, -4 },
              { -2212, 10, -4 },
              { -8193, 10, -4 },
              { -4227, 10, -4 },
              { 758, 10, -4 },
              { -713, 10, -4 },
              { 2144, 10, -4 },
              { 1398, 10, -4 },
              { -9622, 10, -4 },
              { -21434, 10, -4 },
              { 6365, 10, -4 },
              { 6126, 10, -4 },
              { 21073, 10, -4 },
              { 22256, 10, -4 },
              { 14398, 10, -4 },
              { 28916, 10, -4 },
              { 20336, 10, -4 },
              { 14974, 10, -4 },
              { 29234, 10, -4 },
              { -10032, 10, -4 },
              { -275, 10, -3 },
              { 224, 10, -3 },
              { -1173, 10, -4 },
              { 4011, 10, -4 },
              { 2557, 10, -4 },
              { -20739, 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 "0440AD1500000001"
              },
              {
                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 { 814446, 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 { 30524, 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 {
                  "10863032 1 18201715115973683273",
                  "10948715 1 17831578674026505717",
                  "11578080 2 17771873186978420833",
                  "12138202 97 16805593798191819054",
                  "12423570 1 13342972330645879000",
                  "13024252 1 16878517712839616649",
                  "13172582 1 18341622485966564774",
                  "13538477 17 17775573039099149907",
                  "13898156 1 17701842061383530425",
                  "144361 1 18338498794669454304",
                  "14617773 55 17701265955934686532",
                  "14817 1 16599615456015320681",
                  "15001771 113 18200027494257898654",
                  "15881359 60 18266173920553390681",
                  "16945 1 18337942476129811372",
                  "18721546 61 17972579018727882037",
                  "19010151 120 18339907303545816678",
                  "21524375 3 17107617260236340196",
                  "22112679 90 17416420950584112249",
                  "22344851 12 9759113432622497583",
                  "22344851 262 18272095980443516107",
                  "22713034 7 18192159415030229942",
                  "23236772 104 18059295469290732250",
                  "2334 1 17903358452679011996",
                  "23419403 2 16909973726966863745",
                  "23559900 14 17109593079028167394",
                  "2748010 2 17905606606091719916",
                  "427121 178 15767003829552921083",
                  "598444 67 17465685393521196754",
                  "63268167 104 18337669840449016380",
                  "68419 9 17699878372402916501",
                  "6992083 37 18271534129885632422",
                  "77492 1 18131074856616261940",
                  "81228 2 18042676213825408596"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 33811, 10, -2 },
                  { 397, 10, -2 },
                  { 231, 10, -2 },
                  { 154, 10, -2 },
                  { 212, 10, -2 },
                  { 56, 10, -2 },
                  { 39, 10, -2 },
                  { -96, 10, -2 },
                  { 24, 10, -2 },
                  { 3, 10, -1 },
                  { -46, 10, -2 },
                  { -131, 10, -2 },
                  { -17, 10, -2 },
                  { -3, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 735282, 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 { 1827, 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 {
          "20",
          "1 -0.65",
          "10 0.66",
          "11 0.03",
          "12 -0.29",
          "13 -0.18",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "2 -0.57",
          "29 0.15",
          "3 0.2",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.5",
          "5 0.14",
          "6 -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 { 24, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "3 1 2 10 anion",
          "4 4 7 8 9 hydrophobe",
          "6 3 5 6 11 12 13 rings",
          "6 6 11 14 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      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 1
    }
  }
}