PC-Compounds ::= {
  {
    id {
      id cid 64949
    },
    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,
        n,
        n,
        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,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        20,
        21
      },
      aid2 {
        8,
        10,
        9,
        11,
        22,
        38,
        39,
        23,
        40,
        41,
        22,
        42,
        23,
        43,
        8,
        9,
        24,
        25,
        26,
        27,
        28,
        29,
        12,
        14,
        13,
        15,
        18,
        30,
        19,
        31,
        20,
        32,
        21,
        33,
        18,
        20,
        22,
        19,
        21,
        23,
        34,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        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 {
              { 14605, 10, -4 },
              { -15492, 10, -4 },
              { 37799, 10, -4 },
              { -36875, 10, -4 },
              { 48075, 10, -4 },
              { -47062, 10, -4 },
              { -466, 10, -4 },
              { 11824, 10, -4 },
              { -12726, 10, -4 },
              { 20789, 10, -4 },
              { -21273, 10, -4 },
              { 1841, 10, -3 },
              { -18746, 10, -4 },
              { 29387, 10, -4 },
              { -29611, 10, -4 },
              { 33353, 10, -4 },
              { -33016, 10, -4 },
              { 24712, 10, -4 },
              { -24638, 10, -4 },
              { 35691, 10, -4 },
              { -35503, 10, -4 },
              { 39927, 10, -4 },
              { -39163, 10, -4 },
              { -2359, 10, -4 },
              { 1429, 10, -4 },
              { 9972, 10, -4 },
              { 20412, 10, -4 },
              { -21321, 10, -4 },
              { -10781, 10, -4 },
              { 11675, 10, -4 },
              { -12213, 10, -4 },
              { 31705, 10, -4 },
              { -32051, 10, -4 },
              { 22537, 10, -4 },
              { -22363, 10, -4 },
              { 42412, 10, -4 },
              { -42033, 10, -4 },
              { 31729, 10, -4 },
              { 42467, 10, -4 },
              { -30974, 10, -4 },
              { -41244, 10, -4 },
              { 51676, 10, -4 },
              { -50377, 10, -4 }
            },
            y {
              { -25146, 10, -4 },
              { -25248, 10, -4 },
              { 34911, 10, -4 },
              { 35486, 10, -4 },
              { 24994, 10, -4 },
              { 2611, 10, -3 },
              { -41903, 10, -4 },
              { -33383, 10, -4 },
              { -33423, 10, -4 },
              { -1317, 10, -3 },
              { -13064, 10, -4 },
              { -2331, 10, -4 },
              { -2407, 10, -4 },
              { -11994, 10, -4 },
              { -115, 10, -2 },
              { 11115, 10, -4 },
              { 11641, 10, -4 },
              { 9854, 10, -4 },
              { 9988, 10, -4 },
              { 191, 10, -4 },
              { 897, 10, -4 },
              { 23817, 10, -4 },
              { 24564, 10, -4 },
              { -48267, 10, -4 },
              { -48422, 10, -4 },
              { -27503, 10, -4 },
              { -39963, 10, -4 },
              { -39978, 10, -4 },
              { -27556, 10, -4 },
              { -3281, 10, -4 },
              { -3662, 10, -4 },
              { -20325, 10, -4 },
              { -19681, 10, -4 },
              { 18018, 10, -4 },
              { 17998, 10, -4 },
              { 816, 10, -4 },
              { 1827, 10, -4 },
              { 34879, 10, -4 },
              { 43695, 10, -4 },
              { 35173, 10, -4 },
              { 44429, 10, -4 },
              { 346, 10, -2 },
              { 35819, 10, -4 }
            },
            z {
              { 8449, 10, -4 },
              { -8366, 10, -4 },
              { 6464, 10, -4 },
              { -6714, 10, -4 },
              { -12034, 10, -4 },
              { 12112, 10, -4 },
              { -36, 10, -4 },
              { -2794, 10, -4 },
              { 2922, 10, -4 },
              { 5961, 10, -4 },
              { -5914, 10, -4 },
              { 14332, 10, -4 },
              { -14474, 10, -4 },
              { -49, 10, -2 },
              { 5098, 10, -4 },
              { 933, 10, -4 },
              { -959, 10, -4 },
              { 11809, 10, -4 },
              { -11986, 10, -4 },
              { -7422, 10, -4 },
              { 7584, 10, -4 },
              { -1699, 10, -4 },
              { 1635, 10, -4 },
              { -8757, 10, -4 },
              { 8569, 10, -4 },
              { -11877, 10, -4 },
              { -4571, 10, -4 },
              { 4742, 10, -4 },
              { 11991, 10, -4 },
              { 22803, 10, -4 },
              { -23062, 10, -4 },
              { -11463, 10, -4 },
              { 11804, 10, -4 },
              { 18607, 10, -4 },
              { -18933, 10, -4 },
              { -15938, 10, -4 },
              { 1622, 10, -3 },
              { 14565, 10, -4 },
              { 4455, 10, -4 },
              { -14933, 10, -4 },
              { -473, 10, -3 },
              { -12218, 10, -4 },
              { 12241, 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 "0000FDB500000001"
              },
              {
                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 { 832906, 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 { 50832, 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 18119515776820824022",
                  "10670039 82 18046910656774128332",
                  "10764073 3 11775210282497370631",
                  "10871710 139 18268145534418916719",
                  "10937287 8 18410289224535315063",
                  "11059048 146 18341337720792198000",
                  "11211813 163 18263943180072751460",
                  "11720765 8 17630058057653720084",
                  "12100795 323 18188200988476580869",
                  "12156800 1 16115780140432494379",
                  "12173636 292 18411414055285665943",
                  "12633257 1 18190446182572080730",
                  "12788726 201 18124576829249697767",
                  "128993 33 18410567388097950475",
                  "14123250 116 18338508771894398103",
                  "14251764 75 18341624689364623849",
                  "14713325 29 17903363946222245650",
                  "151778 21 18338238137520735073",
                  "15322535 138 18339065099151375512",
                  "15961568 22 16683153575362054120",
                  "16992727 255 18191609488245832580",
                  "17974551 9 15073083237353118533",
                  "18785283 64 18121220879248623739",
                  "20465049 17 18126019177598138287",
                  "20621476 13 18048868607283042541",
                  "21315764 21 17980191990221115497",
                  "21475661 188 17758110398512956685",
                  "21860390 5 17552348883101322607",
                  "21864079 5 18410569587105076459",
                  "469060 322 17098900761273839643",
                  "474 4 18124305013817615079",
                  "5048184 11 18411417327755417572",
                  "5283173 99 18125725840940017064",
                  "54672768 99 18338516322584022032",
                  "6287921 2 18261403294440800708",
                  "7808743 9 18265899236204999872"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 44167, 10, -2 },
                  { 925, 10, -2 },
                  { 526, 10, -2 },
                  { 122, 10, -2 },
                  { 54, 10, -2 },
                  { 162, 10, -2 },
                  { 0, 10, 0 },
                  { -1102, 10, -2 },
                  { 5, 10, -2 },
                  { -23, 10, -2 },
                  { -1, 10, -2 },
                  { -2, 10, -2 },
                  { -27, 10, -2 },
                  { -49, 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 { 933795, 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 { 2476, 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,
              4,
              17,
              9,
              23,
              22,
              44,
              3,
              43,
              28,
              2,
              48,
              60,
              21,
              12,
              5,
              37,
              15,
              36,
              38,
              34,
              18,
              32,
              25,
              49,
              46,
              51,
              41,
              6,
              53,
              59,
              20,
              50,
              55,
              31,
              47,
              14,
              40,
              57,
              19,
              54,
              7,
              56,
              16,
              13,
              58,
              24,
              39,
              35,
              52,
              33,
              10,
              26,
              29,
              45,
              30,
              27,
              11,
              8,
              42
            }
          }
        }
      }
    },
    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 {
          "36",
          "1 -0.36",
          "10 0.08",
          "11 0.08",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.09",
          "17 0.09",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 0.41",
          "23 0.41",
          "3 -0.85",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.4",
          "39 0.4",
          "4 -0.85",
          "40 0.4",
          "41 0.4",
          "42 0.4",
          "43 0.4",
          "5 -0.85",
          "6 -0.85",
          "8 0.28",
          "9 0.28"
        }
      },
      {
        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 { 8, 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 donor",
          "1 5 donor",
          "1 6 donor",
          "3 3 5 22 cation",
          "3 4 6 23 cation",
          "6 10 12 14 16 18 20 rings",
          "6 11 13 15 17 19 21 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 1
    }
  }
}