PC-Compounds ::= {
  {
    id {
      id cid 61281867
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        19,
        19
      },
      aid2 {
        11,
        12,
        14,
        19,
        16,
        19,
        6,
        9,
        25,
        10,
        12,
        7,
        8,
        20,
        8,
        21,
        22,
        23,
        24,
        10,
        26,
        27,
        11,
        28,
        13,
        15,
        17,
        15,
        16,
        29,
        18,
        18,
        30,
        31,
        32,
        33
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -41, 10, -2 },
              { 36143, 10, -4 },
              { 53227, 10, -4 },
              { -38775, 10, -4 },
              { -9622, 10, -4 },
              { -51423, 10, -4 },
              { -60363, 10, -4 },
              { -64521, 10, -4 },
              { -33963, 10, -4 },
              { -21485, 10, -4 },
              { -20499, 10, -4 },
              { 205, 10, -4 },
              { 141, 10, -2 },
              { 3094, 10, -3 },
              { 17528, 10, -4 },
              { 40695, 10, -4 },
              { 24068, 10, -4 },
              { 37578, 10, -4 },
              { 50268, 10, -4 },
              { -50893, 10, -4 },
              { -65576, 10, -4 },
              { -57502, 10, -4 },
              { -64453, 10, -4 },
              { -7251, 10, -3 },
              { -3169, 10, -3 },
              { -32236, 10, -4 },
              { -41748, 10, -4 },
              { -28339, 10, -4 },
              { 10044, 10, -4 },
              { 21936, 10, -4 },
              { 45304, 10, -4 },
              { 55085, 10, -4 },
              { 54446, 10, -4 }
            },
            y {
              { -26122, 10, -4 },
              { 2271, 10, -3 },
              { 5764, 10, -4 },
              { 6693, 10, -4 },
              { -2935, 10, -4 },
              { 12814, 10, -4 },
              { 19599, 10, -4 },
              { 6557, 10, -4 },
              { -331, 10, -3 },
              { -9914, 10, -4 },
              { -22643, 10, -4 },
              { -10501, 10, -4 },
              { -6619, 10, -4 },
              { 1014, 10, -3 },
              { 6916, 10, -4 },
              { 463, 10, -4 },
              { -16505, 10, -4 },
              { -1297, 10, -3 },
              { 19862, 10, -4 },
              { 17524, 10, -4 },
              { 28552, 10, -4 },
              { 19543, 10, -4 },
              { -2233, 10, -4 },
              { 6741, 10, -4 },
              { 13949, 10, -4 },
              { 1485, 10, -4 },
              { -10886, 10, -4 },
              { -29857, 10, -4 },
              { 14756, 10, -4 },
              { -27154, 10, -4 },
              { -20557, 10, -4 },
              { 24027, 10, -4 },
              { 24762, 10, -4 }
            },
            z {
              { 5257, 10, -4 },
              { -469, 10, -4 },
              { 845, 10, -4 },
              { 1738, 10, -4 },
              { -4748, 10, -4 },
              { -2688, 10, -4 },
              { 7272, 10, -4 },
              { 112, 10, -3 },
              { -7893, 10, -4 },
              { -3574, 10, -4 },
              { 1639, 10, -4 },
              { -393, 10, -4 },
              { -5, 10, -3 },
              { -129, 10, -4 },
              { -479, 10, -4 },
              { 62, 10, -3 },
              { 715, 10, -4 },
              { 1059, 10, -4 },
              { 156, 10, -4 },
              { -12466, 10, -4 },
              { 4109, 10, -4 },
              { 17719, 10, -4 },
              { 7451, 10, -4 },
              { -6192, 10, -4 },
              { 2843, 10, -4 },
              { -17614, 10, -4 },
              { -9455, 10, -4 },
              { 346, 10, -3 },
              { -1043, 10, -4 },
              { 789, 10, -4 },
              { 1586, 10, -4 },
              { -8764, 10, -4 },
              { 9026, 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 "03A7164B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 412669, 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 { 40751, 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 17967255316854864105",
                  "100836 57 18410014338223202325",
                  "10354089 29 18186804668685411357",
                  "10411042 1 17617940232040325098",
                  "10493431 412 18334858329424809143",
                  "11089746 13 18059849584475573408",
                  "12107183 9 18335691694777770362",
                  "12236239 1 18131067104791136391",
                  "12390115 104 18338813294145796923",
                  "12788726 201 17489032561091479081",
                  "13167372 99 18270963427901734217",
                  "13785724 45 17691122630436009131",
                  "13955234 65 18116431432283926851",
                  "1420 369 8574712407917812833",
                  "14464042 87 17917997135627274017",
                  "14790565 3 18411703145487552433",
                  "15188451 53 15575010515568030193",
                  "15196674 1 18410291436501774143",
                  "15475509 35 16009587941453515970",
                  "15778101 99 18337112371037239132",
                  "16760501 71 18335145344841156013",
                  "17834072 32 18410575114854528551",
                  "17959699 21 18342174479289719529",
                  "20157964 124 18340487773156108847",
                  "20621476 66 18335424616678979044",
                  "20645477 56 18113894966189716303",
                  "21033650 10 14620528787473995875",
                  "21236236 1 18410574037662262719",
                  "212847 35 18272647926585230160",
                  "21421861 104 17822837703321060874",
                  "22079108 93 18186523202947637787",
                  "23272321 79 18411699890281662951",
                  "23402655 69 18272083924549600062",
                  "23559900 14 18413668003184762394",
                  "23845131 108 18040715853687283075",
                  "270888 7 18411980286314753665",
                  "2838139 119 18202277001007687453",
                  "2916195 48 18410009940582749577",
                  "293599 30 18410293609939627855",
                  "335352 9 18410293589050652998",
                  "3472631 163 18343865528442245181",
                  "351380 3 8070023359655214617",
                  "3545911 37 18410013238537390780",
                  "465052 167 10737293424177223801",
                  "474 4 18411700959253967443",
                  "5104073 3 18114453565557642466",
                  "543358 83 18411980252503349170",
                  "59682541 52 16916797210224221813",
                  "59755656 520 18333728022776564935",
                  "633830 44 18412257324690676215",
                  "8272917 22 18271244928585114198"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 37316, 10, -2 },
                  { 1401, 10, -2 },
                  { 258, 10, -2 },
                  { 71, 10, -2 },
                  { 1307, 10, -2 },
                  { 41, 10, -2 },
                  { 0, 10, 0 },
                  { -1117, 10, -2 },
                  { 11, 10, -1 },
                  { -4, 10, -1 },
                  { 37, 10, -2 },
                  { 38, 10, -2 },
                  { 3, 10, -2 },
                  { -47, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 802914, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2105, 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,
              13,
              14,
              7,
              2,
              8,
              11,
              3,
              4,
              10,
              9,
              15,
              6,
              5,
              12
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.08",
          "10 0.05",
          "11 -0.11",
          "12 0.33",
          "13 0.05",
          "14 0.08",
          "15 -0.15",
          "16 0.08",
          "17 -0.15",
          "18 -0.15",
          "19 0.56",
          "2 -0.36",
          "20 0.1",
          "21 0.1",
          "22 0.1",
          "23 0.1",
          "24 0.1",
          "25 0.36",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "30 0.15",
          "31 0.15",
          "4 -0.79",
          "5 -0.57",
          "6 0.06",
          "7 -0.2",
          "8 -0.2",
          "9 0.45"
        }
      },
      {
        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 { 52, 10, -1 }
      },
      {
        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 10 11 12 rings",
          "5 2 3 14 16 19 rings",
          "6 13 14 15 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}