PC-Compounds ::= {
  {
    id {
      id cid 57983846
    },
    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,
        44,
        45,
        46,
        47,
        48,
        49,
        50
      },
      element {
        o,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        22,
        3,
        5,
        7,
        8,
        4,
        23,
        24,
        6,
        25,
        26,
        9,
        10,
        9,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        11,
        36,
        12,
        37,
        13,
        14,
        38,
        39,
        40,
        15,
        41,
        16,
        42,
        17,
        43,
        18,
        19,
        44,
        45,
        46,
        20,
        47,
        21,
        48,
        22,
        49,
        50
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 10,
        ltop 5,
        lbottom 36,
        right 11,
        rtop 37,
        rbottom 12,
        parity opposite,
        type planar
      },
      planar {
        left 12,
        ltop 11,
        lbottom 13,
        right 14,
        rtop 41,
        rbottom 15,
        parity opposite,
        type planar
      },
      planar {
        left 15,
        ltop 14,
        lbottom 42,
        right 16,
        rtop 43,
        rbottom 17,
        parity opposite,
        type planar
      },
      planar {
        left 17,
        ltop 16,
        lbottom 18,
        right 19,
        rtop 47,
        rbottom 20,
        parity opposite,
        type planar
      },
      planar {
        left 20,
        ltop 19,
        lbottom 48,
        right 21,
        rtop 49,
        rbottom 22,
        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,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { -10091, 10, -3 },
              { 56789, 10, -4 },
              { 67516, 10, -4 },
              { 70033, 10, -4 },
              { 4477, 10, -3 },
              { 57199, 10, -4 },
              { 63087, 10, -4 },
              { 52742, 10, -4 },
              { 45182, 10, -4 },
              { 32637, 10, -4 },
              { 20355, 10, -4 },
              { 759, 10, -3 },
              { 8218, 10, -4 },
              { -383, 10, -3 },
              { -17443, 10, -4 },
              { -28666, 10, -4 },
              { -42429, 10, -4 },
              { -43739, 10, -4 },
              { -53335, 10, -4 },
              { -67188, 10, -4 },
              { -77381, 10, -4 },
              { -91195, 10, -4 },
              { 64299, 10, -4 },
              { 76965, 10, -4 },
              { 73971, 10, -4 },
              { 77689, 10, -4 },
              { 55263, 10, -4 },
              { 58544, 10, -4 },
              { 65671, 10, -4 },
              { 56306, 10, -4 },
              { 72256, 10, -4 },
              { 45992, 10, -4 },
              { 47663, 10, -4 },
              { 61541, 10, -4 },
              { 36579, 10, -4 },
              { 33984, 10, -4 },
              { 19408, 10, -4 },
              { 1343, 10, -3 },
              { -1537, 10, -4 },
              { 13558, 10, -4 },
              { -3166, 10, -4 },
              { -18383, 10, -4 },
              { -27588, 10, -4 },
              { -39001, 10, -4 },
              { -53933, 10, -4 },
              { -39003, 10, -4 },
              { -51796, 10, -4 },
              { -69497, 10, -4 },
              { -76003, 10, -4 },
              { -92313, 10, -4 }
            },
            y {
              { -10852, 10, -4 },
              { 4459, 10, -4 },
              { -6166, 10, -4 },
              { -16257, 10, -4 },
              { -2118, 10, -4 },
              { -23683, 10, -4 },
              { 14896, 10, -4 },
              { 11541, 10, -4 },
              { -14757, 10, -4 },
              { 56, 10, -2 },
              { 406, 10, -4 },
              { 7477, 10, -4 },
              { 22074, 10, -4 },
              { 534, 10, -4 },
              { 5479, 10, -4 },
              { -1642, 10, -4 },
              { 3001, 10, -4 },
              { 17498, 10, -4 },
              { -4632, 10, -4 },
              { -41, 10, -3 },
              { -879, 10, -3 },
              { -3657, 10, -4 },
              { -11672, 10, -4 },
              { -1263, 10, -4 },
              { -11166, 10, -4 },
              { -23453, 10, -4 },
              { -31503, 10, -4 },
              { -28719, 10, -4 },
              { 10543, 10, -4 },
              { 23296, 10, -4 },
              { 19089, 10, -4 },
              { 19981, 10, -4 },
              { 4638, 10, -4 },
              { 15513, 10, -4 },
              { -19221, 10, -4 },
              { 16055, 10, -4 },
              { -10065, 10, -4 },
              { 23345, 10, -4 },
              { 26824, 10, -4 },
              { 27769, 10, -4 },
              { -10029, 10, -4 },
              { 15987, 10, -4 },
              { -12193, 10, -4 },
              { 19375, 10, -4 },
              { 21217, 10, -4 },
              { 23908, 10, -4 },
              { -15108, 10, -4 },
              { 9903, 10, -4 },
              { -19259, 10, -4 },
              { 7022, 10, -4 }
            },
            z {
              { 3989, 10, -4 },
              { 5378, 10, -4 },
              { 9181, 10, -4 },
              { -1967, 10, -4 },
              { -1546, 10, -4 },
              { -5507, 10, -4 },
              { -41, 10, -2 },
              { 18509, 10, -4 },
              { -6178, 10, -4 },
              { -3261, 10, -4 },
              { -1721, 10, -4 },
              { -3249, 10, -4 },
              { -7004, 10, -4 },
              { -1286, 10, -4 },
              { -2127, 10, -4 },
              { -127, 10, -4 },
              { -892, 10, -4 },
              { -4721, 10, -4 },
              { 1224, 10, -4 },
              { 563, 10, -4 },
              { 284, 10, -3 },
              { 2002, 10, -4 },
              { 18132, 10, -4 },
              { 11844, 10, -4 },
              { -10843, 10, -4 },
              { 1153, 10, -4 },
              { 1934, 10, -4 },
              { -15149, 10, -4 },
              { -13816, 10, -4 },
              { -5982, 10, -4 },
              { 202, 10, -4 },
              { 16691, 10, -4 },
              { 25345, 10, -4 },
              { 23703, 10, -4 },
              { -11118, 10, -4 },
              { -584, 10, -3 },
              { 1148, 10, -4 },
              { -1656, 10, -3 },
              { -8171, 10, -4 },
              { 687, 10, -4 },
              { 1338, 10, -4 },
              { -4593, 10, -4 },
              { 2391, 10, -4 },
              { -14435, 10, -4 },
              { -5746, 10, -4 },
              { 2812, 10, -4 },
              { 3808, 10, -4 },
              { -1791, 10, -4 },
              { 5291, 10, -4 },
              { -511, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "0374C36600000002"
              },
              {
                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 { 461696, 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 { 25373, 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 {
                  "10 15 16702021993884467069",
                  "10299344 5 18060420222763261631",
                  "11135609 127 12613331897087510590",
                  "11315181 36 11169916070647803525",
                  "11638347 137 17988927755784283327",
                  "12516196 113 18412261731337417572",
                  "13533116 47 18059856134928421298",
                  "13668630 136 18113337505521009991",
                  "13685833 64 18408605859496046165",
                  "13885169 127 18336264557995537341",
                  "14170010 4 18413388760736217625",
                  "14216079 64 18334576823898277459",
                  "14251764 18 17988925574425777797",
                  "14251764 46 18410573993746666986",
                  "15183329 4 15430038733848800508",
                  "15419008 91 18114724011058999509",
                  "15461852 350 11963399557639327249",
                  "155225 1 10592038064298171578",
                  "15690457 1 18412824699177544439",
                  "15716309 27 18273494576862296359",
                  "16120349 18 18341047523011293613",
                  "1754911 235 8286202730786751587",
                  "1818759 1 17822016419785580195",
                  "18335252 98 18411136931464214892",
                  "20165401 70 18201155451745175446",
                  "20812841 46 17489586792456221377",
                  "21130935 74 18343023246806574347",
                  "21150785 3 13551189992262752587",
                  "21267235 1 18260832596904681061",
                  "21315763 28 18408040684660148108",
                  "21362267 313 16486427477994622779",
                  "220451 1 17775563156690677468",
                  "22224240 67 12895069613752673613",
                  "23559900 14 18115307916452756273",
                  "246663 6 17676490545184650899",
                  "28498 318 18334294263038308351",
                  "3004659 81 17603309245899571124",
                  "33532 11 18409729538931742151",
                  "3383291 50 18186804695109804939",
                  "5758199 1 12031790262796714317",
                  "59520757 100 16081663273564257154",
                  "59682541 52 13262395545018304496",
                  "8209 1 8718830886434275161"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 44688, 10, -2 },
                  { 2922, 10, -2 },
                  { 18, 10, -1 },
                  { 92, 10, -2 },
                  { 5501, 10, -2 },
                  { 5, 10, -2 },
                  { 28, 10, -2 },
                  { 1187, 10, -2 },
                  { 508, 10, -2 },
                  { -252, 10, -2 },
                  { -33, 10, -2 },
                  { -125, 10, -2 },
                  { -19, 10, -2 },
                  { 127, 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 { 893737, 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 { 2623, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              7,
              29,
              3,
              13,
              8,
              18,
              26,
              5,
              24,
              16,
              12,
              15,
              9,
              27,
              17,
              22,
              11,
              4,
              19,
              14,
              1,
              25,
              10,
              6,
              30,
              20,
              23,
              28,
              21
            }
          }
        }
      }
    },
    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 {
          "28",
          "1 -0.57",
          "10 -0.15",
          "11 -0.15",
          "12 -0.14",
          "13 0.14",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.14",
          "18 0.14",
          "19 -0.15",
          "2 0.14",
          "20 -0.15",
          "21 -0.14",
          "22 0.5",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.14",
          "50 0.06",
          "6 0.14",
          "9 -0.29"
        }
      },
      {
        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 { 68, 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 {
          "5",
          "1 1 acceptor",
          "1 13 hydrophobe",
          "1 18 hydrophobe",
          "3 2 7 8 hydrophobe",
          "6 2 3 4 5 6 9 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 5,
      bond-chiral-def 5,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}