PC-Compounds ::= {
  {
    id {
      id cid 65194351
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        11,
        12,
        13,
        14,
        14,
        14
      },
      aid2 {
        11,
        13,
        10,
        24,
        10,
        12,
        13,
        6,
        7,
        9,
        10,
        8,
        15,
        16,
        8,
        17,
        18,
        19,
        20,
        11,
        21,
        22,
        12,
        23,
        14,
        25,
        26,
        27
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -19541, 10, -4 },
              { 20664, 10, -4 },
              { 12208, 10, -4 },
              { -27065, 10, -4 },
              { 1567, 10, -3 },
              { 15041, 10, -4 },
              { 29327, 10, -4 },
              { 30458, 10, -4 },
              { 505, 10, -3 },
              { 15867, 10, -4 },
              { -8544, 10, -4 },
              { -14271, 10, -4 },
              { -30858, 10, -4 },
              { -44008, 10, -4 },
              { 10792, 10, -4 },
              { 10504, 10, -4 },
              { 28912, 10, -4 },
              { 37111, 10, -4 },
              { 35287, 10, -4 },
              { 35049, 10, -4 },
              { 7066, 10, -4 },
              { 5109, 10, -4 },
              { -9626, 10, -4 },
              { 20734, 10, -4 },
              { -42844, 10, -4 },
              { -49548, 10, -4 },
              { -50088, 10, -4 }
            },
            y {
              { -13854, 10, -4 },
              { 20498, 10, -4 },
              { 1499, 10, -3 },
              { 10494, 10, -4 },
              { -2943, 10, -4 },
              { -14214, 10, -4 },
              { -8725, 10, -4 },
              { -14514, 10, -4 },
              { -4399, 10, -4 },
              { 11535, 10, -4 },
              { -1256, 10, -4 },
              { 10936, 10, -4 },
              { -2061, 10, -4 },
              { -6488, 10, -4 },
              { -11681, 10, -4 },
              { -23603, 10, -4 },
              { -16416, 10, -4 },
              { -1522, 10, -4 },
              { -7778, 10, -4 },
              { -24402, 10, -4 },
              { 2448, 10, -4 },
              { -14487, 10, -4 },
              { 20586, 10, -4 },
              { 29625, 10, -4 },
              { -12891, 10, -4 },
              { -12021, 10, -4 },
              { 2133, 10, -4 }
            },
            z {
              { 3564, 10, -4 },
              { 5775, 10, -4 },
              { -145, 10, -2 },
              { -778, 10, -4 },
              { 2277, 10, -4 },
              { -824, 10, -3 },
              { 6535, 10, -4 },
              { -7722, 10, -4 },
              { 13058, 10, -4 },
              { -3291, 10, -4 },
              { 7369, 10, -4 },
              { 4408, 10, -4 },
              { -1666, 10, -4 },
              { -6789, 10, -4 },
              { -17994, 10, -4 },
              { -4835, 10, -4 },
              { 14343, 10, -4 },
              { 9211, 10, -4 },
              { -14894, 10, -4 },
              { -8486, 10, -4 },
              { 21399, 10, -4 },
              { 17391, 10, -4 },
              { 5937, 10, -4 },
              { 2182, 10, -4 },
              { -15593, 10, -4 },
              { 863, 10, -4 },
              { -9723, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03E2C96F00000001"
              },
              {
                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 { 24186, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 30507, 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 {
                  "10465860 71 18265068958886676110",
                  "11769659 78 18059008372038638559",
                  "12932764 1 17385441016650080267",
                  "13705890 14 18272650108623970462",
                  "14115302 16 17989207062060855399",
                  "14181834 199 18409736170729979852",
                  "14250199 8 18261117404290690821",
                  "14252887 29 14261353595849629967",
                  "14350558 41 17846500309477542055",
                  "14993402 34 18187368688091224022",
                  "15477762 27 18343582923662476774",
                  "15775835 57 17060049384835864535",
                  "16945 1 18338805506990209922",
                  "18186145 218 18040429993442616399",
                  "18522851 268 18343295942753704519",
                  "19422 9 18059859476302000051",
                  "20201158 50 18343021068978612779",
                  "20233049 118 15719385123093060900",
                  "20281475 54 17917709154281271167",
                  "20645477 70 18341608244177109055",
                  "20671657 53 18272097041437633806",
                  "21501502 16 18343028778444779417",
                  "21947302 44 18114747147698844168",
                  "22802520 49 18336839666246772491",
                  "230 275 17821728381154556353",
                  "23402539 116 18264198119791628846",
                  "23557571 272 16845576374763163561",
                  "23559900 14 17915452810249807626",
                  "2748010 2 18042982049560735987",
                  "276578 36 9943803404424385046",
                  "3060560 45 18114169818401124891",
                  "549884 4 17749395844769175198",
                  "57812782 119 18410289203271624563",
                  "7364860 26 18271806869162867112",
                  "74978 22 17894356596105202355",
                  "7832392 63 18124034529330100553"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 27524, 10, -2 },
                  { 593, 10, -2 },
                  { 178, 10, -2 },
                  { 11, 10, -1 },
                  { 444, 10, -2 },
                  { 45, 10, -2 },
                  { 4, 10, -2 },
                  { -157, 10, -2 },
                  { 122, 10, -2 },
                  { -87, 10, -2 },
                  { 22, 10, -2 },
                  { -33, 10, -2 },
                  { 0, 10, 0 },
                  { 5, 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 { 5631, 10, -1 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 1628, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              22,
              15,
              21,
              13,
              25,
              6,
              14,
              8,
              11,
              19,
              17,
              7,
              18,
              12,
              9,
              16,
              26,
              10,
              27,
              24,
              5,
              20,
              2,
              23,
              3,
              4
            }
          }
        }
      }
    },
    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 {
          "13",
          "1 -0.08",
          "10 0.67",
          "11 -0.14",
          "12 0.08",
          "13 0.2",
          "14 0.18",
          "2 -0.65",
          "23 0.15",
          "24 0.5",
          "3 -0.57",
          "4 -0.57",
          "5 0.05",
          "9 0.18"
        }
      },
      {
        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 { 38, 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 {
          "6",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 2 3 10 anion",
          "4 5 6 7 8 rings",
          "5 1 4 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      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
    }
  }
}