PC-Compounds ::= {
  {
    id {
      id cid 8030390
    },
    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,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        8,
        16,
        12,
        19,
        16,
        20,
        20,
        21,
        39,
        21,
        25,
        8,
        9,
        13,
        10,
        11,
        15,
        12,
        17,
        16,
        18,
        14,
        14,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        20,
        37,
        38,
        22,
        23,
        40,
        24,
        41,
        25,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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 {
              { -35876, 10, -4 },
              { 5671, 10, -4 },
              { -55431, 10, -4 },
              { 28954, 10, -4 },
              { 38478, 10, -4 },
              { 59986, 10, -4 },
              { -34226, 10, -4 },
              { -28471, 10, -4 },
              { -48354, 10, -4 },
              { -15188, 10, -4 },
              { -5546, 10, -3 },
              { -7313, 10, -4 },
              { -26104, 10, -4 },
              { -12773, 10, -4 },
              { -53953, 10, -4 },
              { -49191, 10, -4 },
              { -9447, 10, -4 },
              { -7007, 10, -3 },
              { 1558, 10, -3 },
              { 28387, 10, -4 },
              { 51749, 10, -4 },
              { 55184, 10, -4 },
              { 682, 10, -2 },
              { 77113, 10, -4 },
              { 72555, 10, -4 },
              { -29905, 10, -4 },
              { -6825, 10, -4 },
              { -47581, 10, -4 },
              { -54693, 10, -4 },
              { -6387, 10, -3 },
              { 148, 10, -4 },
              { -7896, 10, -4 },
              { -16179, 10, -4 },
              { -75466, 10, -4 },
              { -75223, 10, -4 },
              { -71191, 10, -4 },
              { 12434, 10, -4 },
              { 17439, 10, -4 },
              { 36368, 10, -4 },
              { 48878, 10, -4 },
              { 71409, 10, -4 },
              { 87305, 10, -4 },
              { 79114, 10, -4 }
            },
            y {
              { 15595, 10, -4 },
              { -3797, 10, -4 },
              { 25375, 10, -4 },
              { 8063, 10, -4 },
              { -7492, 10, -4 },
              { -9725, 10, -4 },
              { -8631, 10, -4 },
              { 3985, 10, -4 },
              { -9676, 10, -4 },
              { 586, 10, -3 },
              { 1584, 10, -4 },
              { -5221, 10, -4 },
              { -19673, 10, -4 },
              { -17985, 10, -4 },
              { -23581, 10, -4 },
              { 15069, 10, -4 },
              { 19614, 10, -4 },
              { 1966, 10, -4 },
              { -9947, 10, -4 },
              { -1947, 10, -4 },
              { -2816, 10, -4 },
              { 8556, 10, -4 },
              { 1324, 10, -3 },
              { 6455, 10, -4 },
              { -4873, 10, -4 },
              { -29839, 10, -4 },
              { -26778, 10, -4 },
              { -2954, 10, -3 },
              { -28634, 10, -4 },
              { -23798, 10, -4 },
              { 19826, 10, -4 },
              { 23823, 10, -4 },
              { 26174, 10, -4 },
              { -7128, 10, -4 },
              { 10086, 10, -4 },
              { 3582, 10, -4 },
              { -10196, 10, -4 },
              { -20128, 10, -4 },
              { -15898, 10, -4 },
              { 14337, 10, -4 },
              { 22162, 10, -4 },
              { 9925, 10, -4 },
              { -10524, 10, -4 }
            },
            z {
              { -807, 10, -4 },
              { 1253, 10, -3 },
              { -6906, 10, -4 },
              { 12368, 10, -4 },
              { -248, 10, -3 },
              { -12063, 10, -4 },
              { 706, 10, -4 },
              { 1889, 10, -4 },
              { -3495, 10, -4 },
              { 5798, 10, -4 },
              { -5726, 10, -4 },
              { 8689, 10, -4 },
              { 3735, 10, -4 },
              { 7673, 10, -4 },
              { -5192, 10, -4 },
              { -4569, 10, -4 },
              { 6892, 10, -4 },
              { -9425, 10, -4 },
              { 4313, 10, -4 },
              { 5289, 10, -4 },
              { -3985, 10, -4 },
              { 3011, 10, -4 },
              { 1593, 10, -4 },
              { -6645, 10, -4 },
              { -13192, 10, -4 },
              { 3173, 10, -4 },
              { 10003, 10, -4 },
              { -11828, 10, -4 },
              { 4497, 10, -4 },
              { -976, 10, -3 },
              { 1215, 10, -3 },
              { -3096, 10, -4 },
              { 12517, 10, -4 },
              { -6683, 10, -4 },
              { -4171, 10, -4 },
              { -20193, 10, -4 },
              { -6197, 10, -4 },
              { 79, 10, -2 },
              { -7806, 10, -4 },
              { 955, 10, -3 },
              { 689, 10, -3 },
              { -79, 10, -2 },
              { -19732, 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 "007A88B600000001"
              },
              {
                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 { 895383, 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 { 40634, 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 11241974785086801838",
                  "10076449 9 18335422405319291939",
                  "10299344 5 11600006562006559600",
                  "10411042 1 17829895687699259563",
                  "106641 1 14056726742921978009",
                  "10670039 82 18261671493573943901",
                  "10730089 173 18335420166554374289",
                  "10835480 77 18271806869822549192",
                  "11315181 36 17988929989087792417",
                  "11524674 6 15195569030635682831",
                  "11719270 70 18131067105340555334",
                  "12236239 1 17676199169680822786",
                  "12954195 1 17917434164283210889",
                  "13533116 47 17458333110423544906",
                  "13631057 29 16443634631270146403",
                  "13668630 136 16200432485289109078",
                  "13690498 29 18270109241070257359",
                  "14251752 14 18410007715441758050",
                  "14251764 18 8430311342476191370",
                  "14556957 393 16845025584126564528",
                  "14849402 71 10447342338800245802",
                  "15021287 119 13901908942462297179",
                  "15183329 4 18413108334063713306",
                  "15575132 122 17458620060797956917",
                  "15716309 27 11887952155397353202",
                  "1577012 14 17967246481690385370",
                  "16994733 274 17022895710392323517",
                  "18335252 98 18040723575885227571",
                  "18681886 176 18339919419970351064",
                  "19427546 20 18260544542159470167",
                  "20281389 69 17240195526320563612",
                  "21267235 1 18339642343641642003",
                  "21792934 111 9511460018373601083",
                  "22061861 79 17561084709326671942",
                  "22122407 14 15357991048669872292",
                  "221357 26 18060138739455229000",
                  "22224240 67 12468356855946714857",
                  "23081809 10 17821720629060379818",
                  "23198884 109 18333450941107981019",
                  "23559900 14 18272081746821969608",
                  "2767999 5 17094958849258709044",
                  "2838139 119 16443062811417499844",
                  "3004659 81 18408601487599504456",
                  "312425 54 9871478620708337236",
                  "335352 9 18411409619665611133",
                  "34797466 226 18202290238397190804",
                  "351380 3 13973966493629367422",
                  "4073 2 17894354384260868706",
                  "504843 32 15574724633148025786",
                  "543368 44 17822007601895642823",
                  "59755656 215 18413389822199768702",
                  "59755656 520 17095239246114778730",
                  "6201320 82 17096923560827254101"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 48105, 10, -2 },
                  { 2159, 10, -2 },
                  { 203, 10, -2 },
                  { 106, 10, -2 },
                  { 2656, 10, -2 },
                  { 21, 10, -2 },
                  { -3, 10, -2 },
                  { 318, 10, -2 },
                  { -973, 10, -2 },
                  { -3, 10, 0 },
                  { -4, 10, -2 },
                  { 55, 10, -2 },
                  { -6, 10, -2 },
                  { 93, 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 { 1041601, 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 { 2626, 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,
              49,
              50,
              48,
              3,
              35,
              7,
              5,
              54,
              47,
              31,
              11,
              33,
              4,
              28,
              8,
              12,
              44,
              30,
              40,
              18,
              10,
              22,
              15,
              13,
              37,
              29,
              56,
              23,
              57,
              20,
              51,
              2,
              6,
              24,
              39,
              53,
              25,
              46,
              45,
              26,
              27,
              55,
              38,
              42,
              36,
              21,
              43,
              52,
              9,
              14,
              19,
              41,
              34,
              17,
              32,
              16
            }
          }
        }
      }
    },
    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 {
          "32",
          "1 -0.23",
          "10 -0.14",
          "11 -0.12",
          "12 0.08",
          "13 -0.15",
          "14 -0.15",
          "15 0.14",
          "16 0.71",
          "17 0.14",
          "18 0.14",
          "19 0.34",
          "2 -0.36",
          "20 0.57",
          "21 0.43",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.16",
          "26 0.15",
          "27 0.15",
          "3 -0.57",
          "39 0.37",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.55",
          "6 -0.62",
          "7 0.03",
          "8 0.08",
          "9 -0.17"
        }
      },
      {
        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 { 5, 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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "6 1 7 8 9 11 16 rings",
          "6 6 21 22 23 24 25 rings",
          "6 7 8 10 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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 3
    }
  }
}