PC-Compounds ::= {
  {
    id {
      id cid 51374475
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 5,
          value -1
        },
        {
          aid 7,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        19
      },
      aid2 {
        18,
        20,
        7,
        7,
        21,
        18,
        21,
        29,
        10,
        20,
        21,
        10,
        12,
        13,
        16,
        14,
        18,
        20,
        15,
        22,
        17,
        23,
        15,
        24,
        25,
        19,
        26,
        19,
        27,
        28
      },
      order {
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 11,
        ltop 18,
        lbottom 20,
        right 14,
        rtop 15,
        rbottom 24,
        parity same,
        type planar
      },
      planar {
        left 12,
        ltop 9,
        lbottom 22,
        right 15,
        rtop 25,
        rbottom 14,
        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
        },
        conformers {
          {
            x {
              { -15341, 10, -4 },
              { -34451, 10, -4 },
              { 38378, 10, -4 },
              { 30035, 10, -4 },
              { -60065, 10, -4 },
              { -38015, 10, -4 },
              { 34692, 10, -4 },
              { -47679, 10, -4 },
              { 25454, 10, -4 },
              { 35835, 10, -4 },
              { -23634, 10, -4 },
              { 12799, 10, -4 },
              { 26896, 10, -4 },
              { -11451, 10, -4 },
              { 655, 10, -4 },
              { 47659, 10, -4 },
              { 3872, 10, -3 },
              { -2486, 10, -3 },
              { 49103, 10, -4 },
              { -35545, 10, -4 },
              { -49183, 10, -4 },
              { 13852, 10, -4 },
              { 18958, 10, -4 },
              { -10244, 10, -4 },
              { 1359, 10, -4 },
              { 55843, 10, -4 },
              { 3985, 10, -3 },
              { 58309, 10, -4 },
              { -39735, 10, -4 }
            },
            y {
              { -16786, 10, -4 },
              { 21812, 10, -4 },
              { 25807, 10, -4 },
              { 17727, 10, -4 },
              { -9512, 10, -4 },
              { -12579, 10, -4 },
              { 16166, 10, -4 },
              { 6312, 10, -4 },
              { -2933, 10, -4 },
              { 2965, 10, -4 },
              { 3028, 10, -4 },
              { 4149, 10, -4 },
              { -15885, 10, -4 },
              { 7191, 10, -4 },
              { -14, 10, -3 },
              { -4088, 10, -4 },
              { -2294, 10, -3 },
              { -9687, 10, -4 },
              { -17041, 10, -4 },
              { 11264, 10, -4 },
              { -4831, 10, -4 },
              { 13579, 10, -4 },
              { -20666, 10, -4 },
              { 16504, 10, -4 },
              { -9439, 10, -4 },
              { 373, 10, -4 },
              { -3302, 10, -3 },
              { -22533, 10, -4 },
              { -21183, 10, -4 }
            },
            z {
              { 7513, 10, -4 },
              { -12565, 10, -4 },
              { 318, 10, -4 },
              { 18946, 10, -4 },
              { 8222, 10, -4 },
              { 757, 10, -3 },
              { 7421, 10, -4 },
              { -2223, 10, -4 },
              { -5002, 10, -4 },
              { 2207, 10, -4 },
              { -2963, 10, -4 },
              { -7591, 10, -4 },
              { -9974, 10, -4 },
              { -6686, 10, -4 },
              { -38, 10, -2 },
              { 4445, 10, -4 },
              { -7736, 10, -4 },
              { 4475, 10, -4 },
              { -526, 10, -4 },
              { -6389, 10, -4 },
              { 434, 10, -3 },
              { -12918, 10, -4 },
              { -15668, 10, -4 },
              { -12168, 10, -4 },
              { 1491, 10, -4 },
              { 10046, 10, -4 },
              { -11616, 10, -4 },
              { 1213, 10, -4 },
              { 12699, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "030FE98B00000002"
              },
              {
                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 { 778708, 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 { 45796, 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 {
                  "11405975 8 18411700945968138969",
                  "11545043 162 18260547775357175389",
                  "12236239 1 15936411126034904175",
                  "12403259 415 18335138666040209109",
                  "12507560 40 18409728465078713396",
                  "12616971 3 17203886357878335077",
                  "13533116 47 18273219698538848307",
                  "13583140 156 18130218354259283790",
                  "13675066 3 18408041814436766863",
                  "13955234 65 18343298193749162184",
                  "14341114 176 18272091587129724602",
                  "14386348 63 18335706018192742310",
                  "14866123 147 16757761417938002642",
                  "15042514 8 17969514865243725915",
                  "15961568 22 17603870069718425724",
                  "17349148 13 16200147664717361126",
                  "17844677 252 18410580560941969501",
                  "1813 80 16515684463542196437",
                  "18222031 100 16732703865498880079",
                  "19433438 28 18335137583571131277",
                  "20645477 70 18130791131525386814",
                  "21033648 29 18341597201320474769",
                  "21065198 57 18410573968008518406",
                  "21065199 12 18408884048738522300",
                  "21065201 7 17894628119621433085",
                  "23402539 116 18261107474837862767",
                  "23557571 272 18187081749873927901",
                  "23559900 14 18408040693418797012",
                  "239999 70 18334577945443787578",
                  "312423 11 17631750282662251184",
                  "351380 180 18343299240929930303",
                  "4214541 1 18261957349464392589",
                  "495365 180 18131062766879611282",
                  "5104073 3 18408887308771778777",
                  "5281201 14 18410857642209185052",
                  "542803 24 15339115727923217943",
                  "5924683 9 18200870794587601079",
                  "59755656 215 17968374529793051959",
                  "7495541 125 18335139770147237582",
                  "9709674 26 18261960746657117787"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 38788, 10, -2 },
                  { 1279, 10, -2 },
                  { 22, 10, -1 },
                  { 109, 10, -2 },
                  { 675, 10, -2 },
                  { 53, 10, -2 },
                  { -14, 10, -2 },
                  { -22, 10, -1 },
                  { -188, 10, -2 },
                  { -19, 10, -1 },
                  { -6, 10, -2 },
                  { -14, 10, -2 },
                  { 24, 10, -2 },
                  { 221, 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 { 839733, 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 { 2091, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              1,
              8,
              6,
              5,
              4,
              3,
              7
            }
          }
        }
      }
    },
    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 {
          "29",
          "1 -0.57",
          "10 0.13",
          "11 0.03",
          "12 -0.18",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.62",
          "19 -0.15",
          "2 -0.57",
          "20 0.77",
          "21 0.37",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.37",
          "3 -0.52",
          "4 -0.52",
          "5 -0.86",
          "6 -0.49",
          "7 0.91",
          "8 -0.66",
          "9 0.03"
        }
      },
      {
        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 { 32, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 anion",
          "1 4 acceptor",
          "1 6 donor",
          "1 8 donor",
          "6 6 8 11 18 20 21 rings",
          "6 9 10 13 16 17 19 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}