PC-Compounds ::= {
  {
    id {
      id cid 71271292
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15
      },
      aid2 {
        10,
        29,
        10,
        16,
        30,
        16,
        6,
        7,
        17,
        18,
        9,
        10,
        19,
        8,
        20,
        21,
        11,
        12,
        22,
        23,
        24,
        13,
        25,
        14,
        26,
        15,
        27,
        15,
        28,
        16
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 5,
        top 9,
        bottom 10,
        below 19,
        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
        },
        conformers {
          {
            x {
              { -47849, 10, -4 },
              { -4171, 10, -3 },
              { 48298, 10, -4 },
              { 52346, 10, -4 },
              { -20475, 10, -4 },
              { -35618, 10, -4 },
              { -12353, 10, -4 },
              { 251, 10, -3 },
              { -42725, 10, -4 },
              { -41807, 10, -4 },
              { 1051, 10, -3 },
              { 8258, 10, -4 },
              { 24258, 10, -4 },
              { 22007, 10, -4 },
              { 30007, 10, -4 },
              { 44343, 10, -4 },
              { -18716, 10, -4 },
              { -16619, 10, -4 },
              { -37262, 10, -4 },
              { -15847, 10, -4 },
              { -14282, 10, -4 },
              { -41251, 10, -4 },
              { -53514, 10, -4 },
              { -3899, 10, -3 },
              { 6141, 10, -4 },
              { 2118, 10, -4 },
              { 30318, 10, -4 },
              { 26064, 10, -4 },
              { -51931, 10, -4 },
              { 57978, 10, -4 }
            },
            y {
              { 4245, 10, -4 },
              { 15977, 10, -4 },
              { 13418, 10, -4 },
              { -837, 10, -3 },
              { -6119, 10, -4 },
              { -7553, 10, -4 },
              { -228, 10, -3 },
              { -143, 10, -3 },
              { -11889, 10, -4 },
              { 5497, 10, -4 },
              { -12721, 10, -4 },
              { 10644, 10, -4 },
              { -11939, 10, -4 },
              { 11426, 10, -4 },
              { 135, 10, -4 },
              { 958, 10, -4 },
              { 1409, 10, -4 },
              { -156, 10, -2 },
              { -15218, 10, -4 },
              { 7349, 10, -4 },
              { -9561, 10, -4 },
              { -4627, 10, -4 },
              { -12814, 10, -4 },
              { -21593, 10, -4 },
              { -22187, 10, -4 },
              { 195, 10, -2 },
              { -2085, 10, -3 },
              { 2102, 10, -3 },
              { 12669, 10, -4 },
              { 13867, 10, -4 }
            },
            z {
              { -13857, 10, -4 },
              { 4565, 10, -4 },
              { 5864, 10, -4 },
              { 813, 10, -4 },
              { 5393, 10, -4 },
              { 2964, 10, -4 },
              { -7071, 10, -4 },
              { -4673, 10, -4 },
              { 15766, 10, -4 },
              { -1758, 10, -4 },
              { -6426, 10, -4 },
              { -705, 10, -4 },
              { -4209, 10, -4 },
              { 1511, 10, -4 },
              { -241, 10, -4 },
              { 2063, 10, -4 },
              { 13197, 10, -4 },
              { 937, 10, -3 },
              { -4711, 10, -4 },
              { -11009, 10, -4 },
              { -15059, 10, -4 },
              { 23838, 10, -4 },
              { 141, 10, -2 },
              { 19199, 10, -4 },
              { -9496, 10, -4 },
              { 711, 10, -4 },
              { -5625, 10, -4 },
              { 4594, 10, -4 },
              { -16792, 10, -4 },
              { 7391, 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 "043F837C00000001"
              },
              {
                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 { 353885, 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 { 40713, 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 {
                  "11089746 13 17418084421704196280",
                  "114248 4 10879990268075669630",
                  "11471102 20 18272086102372104732",
                  "12119455 92 18201717353567443494",
                  "12236239 1 16988841683442748623",
                  "124424 183 18334856121658638093",
                  "12500047 106 17967530181903442291",
                  "12507557 5 18409449219564660033",
                  "13675066 3 18410857689458885498",
                  "13922767 16 18272651263959513184",
                  "14251718 22 11527941270791151198",
                  "14252887 29 18341342127876841614",
                  "14350574 20 9439395852639408941",
                  "15375358 24 18411139129844009026",
                  "17834072 33 16988553636891813972",
                  "200 152 17847056679978616957",
                  "20279233 1 18334299760232729583",
                  "20645477 70 18201436913593747838",
                  "20871999 31 11527668536626652803",
                  "22485316 2 17603583023609247362",
                  "23402539 116 16298382469996334655",
                  "23402655 69 17845931832307386253",
                  "23557571 272 17677046828984826292",
                  "23559900 14 18113908109127687158",
                  "26918003 58 18334011687690159282",
                  "3268164 11 13758076264592305113",
                  "4214541 1 18259705610038569211",
                  "4463277 17 18411421718192935700",
                  "5104073 3 18409732837307747194",
                  "602551 16 17022906795412257674",
                  "90127 26 18201166472334726828"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 3058, 10, -1 },
                  { 1139, 10, -2 },
                  { 139, 10, -2 },
                  { 1, 10, 0 },
                  { 24, 10, -2 },
                  { 12, 10, -2 },
                  { -4, 10, -2 },
                  { 96, 10, -2 },
                  { -18, 10, -1 },
                  { 11, 10, -2 },
                  { -15, 10, -2 },
                  { 103, 10, -2 },
                  { -14, 10, -2 },
                  { 1, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 628466, 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 { 1759, 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,
              53,
              54,
              3,
              24,
              51,
              29,
              16,
              50,
              27,
              46,
              31,
              34,
              52,
              21,
              37,
              33,
              10,
              11,
              55,
              43,
              35,
              49,
              32,
              2,
              23,
              5,
              18,
              48,
              30,
              39,
              20,
              4,
              25,
              47,
              28,
              22,
              41,
              36,
              13,
              14,
              38,
              19,
              15,
              8,
              26,
              7,
              17,
              12,
              9,
              42,
              6,
              40,
              45,
              44
            }
          }
        }
      }
    },
    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 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 0.09",
          "16 0.63",
          "2 -0.57",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.5",
          "3 -0.65",
          "30 0.5",
          "4 -0.57",
          "6 0.06",
          "7 0.14",
          "8 -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 { 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 9 hydrophobe",
          "3 1 2 10 anion",
          "3 3 4 16 anion",
          "6 8 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      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 3
    }
  }
}