PC-Compounds ::= {
  {
    id {
      id cid 64542883
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        21
      },
      aid2 {
        14,
        18,
        10,
        11,
        12,
        13,
        6,
        17,
        25,
        7,
        14,
        7,
        15,
        22,
        18,
        11,
        13,
        23,
        24,
        14,
        16,
        19,
        12,
        16,
        26,
        27,
        20,
        28,
        29,
        30,
        31,
        32,
        33,
        21,
        34,
        35,
        36,
        20,
        37,
        38,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 7,
        bottom 15,
        below 22,
        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,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41
        },
        conformers {
          {
            x {
              { -16127, 10, -4 },
              { 30179, 10, -4 },
              { 45848, 10, -4 },
              { -43693, 10, -4 },
              { -17742, 10, -4 },
              { -41525, 10, -4 },
              { -30437, 10, -4 },
              { 54064, 10, -4 },
              { 4772, 10, -4 },
              { 25005, 10, -4 },
              { 40569, 10, -4 },
              { 32304, 10, -4 },
              { 53366, 10, -4 },
              { -9393, 10, -4 },
              { -39678, 10, -4 },
              { 11292, 10, -4 },
              { -51126, 10, -4 },
              { -31544, 10, -4 },
              { 11929, 10, -4 },
              { 25646, 10, -4 },
              { -53709, 10, -4 },
              { -50775, 10, -4 },
              { 61227, 10, -4 },
              { 57804, 10, -4 },
              { -49005, 10, -4 },
              { 38274, 10, -4 },
              { 40853, 10, -4 },
              { 49348, 10, -4 },
              { 63504, 10, -4 },
              { -3093, 10, -3 },
              { -48482, 10, -4 },
              { -38187, 10, -4 },
              { 5778, 10, -4 },
              { -60804, 10, -4 },
              { -45617, 10, -4 },
              { -40356, 10, -4 },
              { 7431, 10, -4 },
              { 31156, 10, -4 },
              { -59271, 10, -4 },
              { -59604, 10, -4 },
              { -44314, 10, -4 }
            },
            y {
              { -25952, 10, -4 },
              { 16555, 10, -4 },
              { -5634, 10, -4 },
              { 13736, 10, -4 },
              { -342, 10, -4 },
              { 3749, 10, -4 },
              { -5554, 10, -4 },
              { 15799, 10, -4 },
              { -8628, 10, -4 },
              { 4584, 10, -4 },
              { 21684, 10, -4 },
              { -5708, 10, -4 },
              { 777, 10, -4 },
              { -10179, 10, -4 },
              { 11527, 10, -4 },
              { 2928, 10, -4 },
              { 7785, 10, -4 },
              { -19235, 10, -4 },
              { -18626, 10, -4 },
              { -17161, 10, -4 },
              { 17897, 10, -4 },
              { -2026, 10, -4 },
              { 18101, 10, -4 },
              { 20517, 10, -4 },
              { 2163, 10, -3 },
              { 20069, 10, -4 },
              { 32546, 10, -4 },
              { -1664, 10, -4 },
              { -3374, 10, -4 },
              { 18122, 10, -4 },
              { 17643, 10, -4 },
              { 4585, 10, -4 },
              { 10875, 10, -4 },
              { 3982, 10, -4 },
              { -629, 10, -4 },
              { -25442, 10, -4 },
              { -27702, 10, -4 },
              { -25085, 10, -4 },
              { 13223, 10, -4 },
              { 26365, 10, -4 },
              { 21774, 10, -4 }
            },
            z {
              { -1379, 10, -4 },
              { -6045, 10, -4 },
              { 6519, 10, -4 },
              { 1727, 10, -4 },
              { -45, 10, -2 },
              { -8984, 10, -4 },
              { -6078, 10, -4 },
              { -1518, 10, -4 },
              { 25, 10, -3 },
              { -1783, 10, -4 },
              { 2295, 10, -4 },
              { 4324, 10, -4 },
              { -3785, 10, -4 },
              { -1989, 10, -4 },
              { -2221, 10, -3 },
              { -4042, 10, -4 },
              { 12639, 10, -4 },
              { -4745, 10, -4 },
              { 6785, 10, -4 },
              { 8836, 10, -4 },
              { 2368, 10, -3 },
              { -10391, 10, -4 },
              { 6454, 10, -4 },
              { -10678, 10, -4 },
              { -1949, 10, -4 },
              { 12916, 10, -4 },
              { 878, 10, -4 },
              { -13714, 10, -4 },
              { -3518, 10, -4 },
              { -21804, 10, -4 },
              { -24481, 10, -4 },
              { -30559, 10, -4 },
              { -9037, 10, -4 },
              { 9149, 10, -4 },
              { 16995, 10, -4 },
              { -5545, 10, -4 },
              { 10691, 10, -4 },
              { 13847, 10, -4 },
              { 3187, 10, -3 },
              { 20006, 10, -4 },
              { 27764, 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 "03D8D8A300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 519983, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40609, 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 17313103081354132164",
                  "11089746 13 17988630926831973024",
                  "11405975 8 18409162238434620802",
                  "11595378 159 15720215224407838500",
                  "11796584 16 16200435745723233654",
                  "12390115 104 18339371845810152955",
                  "12644460 14 17967523546120876650",
                  "12788726 201 17274549702590216001",
                  "12892183 10 16805883988068610619",
                  "13544653 18 9655576339829738607",
                  "13583140 156 17313098610640875443",
                  "13675066 3 17385721361844663767",
                  "14765038 42 18340499927355082553",
                  "14848178 96 18266730458474761872",
                  "15081414 286 18333735702309783948",
                  "15183329 4 18413388718355971278",
                  "15188451 53 14346083057450758537",
                  "15196674 1 18261666069383391070",
                  "15238133 3 17846493686743200962",
                  "15475509 8 18199487475957589422",
                  "1601671 61 18333444344691998078",
                  "17357779 13 13758356652568075067",
                  "18186145 218 18409164411297546014",
                  "18222031 100 10015586073727356270",
                  "193927 3 10159704650242518284",
                  "20645477 56 18187642496804389279",
                  "21033648 144 18339911718756743236",
                  "21033648 29 17822276977612468669",
                  "21033650 10 16343987988109025435",
                  "21315759 148 15936414407564134784",
                  "21756936 100 17989210335215948387",
                  "23402539 116 17490148612379348052",
                  "23402655 69 18340484560562776086",
                  "23559900 14 18343578517696340334",
                  "2838139 119 16843307146558397112",
                  "335352 9 18334003983447680470",
                  "350125 39 18336543940922222199",
                  "3545911 37 18334290985144896206",
                  "3680242 22 18187916275700605856",
                  "4214541 1 18335696191112273470",
                  "4259306 186 10087638204329519891",
                  "474 4 17822288041495136950",
                  "5104073 3 18261948648135029530",
                  "542803 24 18131631192314824710",
                  "543358 83 18409444783121906026",
                  "59682541 52 13972844884622271865",
                  "633830 44 18130792196777555007",
                  "7970288 3 8502068765983534889",
                  "90127 26 17749947739909403887"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41432, 10, -2 },
                  { 1302, 10, -2 },
                  { 243, 10, -2 },
                  { 141, 10, -2 },
                  { 9, 10, -1 },
                  { 44, 10, -2 },
                  { -15, 10, -2 },
                  { -83, 10, -1 },
                  { -207, 10, -2 },
                  { -38, 10, -2 },
                  { -41, 10, -2 },
                  { -273, 10, -2 },
                  { -76, 10, -2 },
                  { -16, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 868669, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2365, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              11,
              19,
              18,
              13,
              20,
              4,
              9,
              15,
              17,
              8,
              12,
              5,
              6,
              21,
              22,
              10,
              3,
              7,
              14,
              16,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "23",
          "1 -0.08",
          "10 0.08",
          "11 0.28",
          "12 0.08",
          "13 0.28",
          "14 0.33",
          "16 -0.15",
          "17 0.27",
          "18 -0.11",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "25 0.36",
          "3 -0.36",
          "33 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.9",
          "5 -0.57",
          "6 0.45",
          "7 0.05",
          "9 0.05"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 5, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "1 5 acceptor",
          "5 1 5 7 14 18 rings",
          "6 9 10 12 16 19 20 rings",
          "7 2 3 8 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 1
    }
  }
}