PC-Compounds ::= {
  {
    id {
      id cid 6143
    },
    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,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        14,
        14,
        14
      },
      aid2 {
        10,
        13,
        13,
        13,
        14,
        26,
        5,
        6,
        7,
        15,
        8,
        9,
        16,
        17,
        18,
        19,
        20,
        21,
        10,
        22,
        11,
        23,
        12,
        12,
        24,
        25,
        27,
        28,
        29
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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,
          28,
          29
        },
        conformers {
          {
            x {
              { 1573, 10, -3 },
              { 21743, 10, -4 },
              { 36673, 10, -4 },
              { -30544, 10, -4 },
              { -19418, 10, -4 },
              { -34396, 10, -4 },
              { -27459, 10, -4 },
              { -6892, 10, -4 },
              { -21546, 10, -4 },
              { 3507, 10, -4 },
              { -11146, 10, -4 },
              { 1379, 10, -4 },
              { 24595, 10, -4 },
              { 47774, 10, -4 },
              { -39495, 10, -4 },
              { -26299, 10, -4 },
              { -43186, 10, -4 },
              { -36829, 10, -4 },
              { -24905, 10, -4 },
              { -36175, 10, -4 },
              { -1908, 10, -3 },
              { -5081, 10, -4 },
              { -31241, 10, -4 },
              { -12801, 10, -4 },
              { 9434, 10, -4 },
              { 3782, 10, -3 },
              { 56339, 10, -4 },
              { 45364, 10, -4 },
              { 50182, 10, -4 }
            },
            y {
              { 2595, 10, -4 },
              { -2718, 10, -4 },
              { -5717, 10, -4 },
              { -8776, 10, -4 },
              { 1122, 10, -4 },
              { -14442, 10, -4 },
              { -20328, 10, -4 },
              { -2822, 10, -4 },
              { 14334, 10, -4 },
              { 6443, 10, -4 },
              { 236, 10, -2 },
              { 19654, 10, -4 },
              { -2063, 10, -4 },
              { -10881, 10, -4 },
              { -3742, 10, -4 },
              { -20358, 10, -4 },
              { -20925, 10, -4 },
              { -6357, 10, -4 },
              { -16478, 10, -4 },
              { -26875, 10, -4 },
              { -26472, 10, -4 },
              { -13079, 10, -4 },
              { 17579, 10, -4 },
              { 33887, 10, -4 },
              { 26924, 10, -4 },
              { -4722, 10, -4 },
              { -4271, 10, -4 },
              { -11431, 10, -4 },
              { -20846, 10, -4 }
            },
            z {
              { 9449, 10, -4 },
              { -12374, 10, -4 },
              { 5127, 10, -4 },
              { -1414, 10, -4 },
              { -608, 10, -4 },
              { 12383, 10, -4 },
              { -11127, 10, -4 },
              { 4095, 10, -4 },
              { -4545, 10, -4 },
              { 4859, 10, -4 },
              { -3778, 10, -4 },
              { 922, 10, -4 },
              { -454, 10, -4 },
              { -2536, 10, -4 },
              { -5316, 10, -4 },
              { 1679, 10, -3 },
              { 1155, 10, -3 },
              { 19367, 10, -4 },
              { -21062, 10, -4 },
              { -12194, 10, -4 },
              { -7656, 10, -4 },
              { 7207, 10, -4 },
              { -823, 10, -3 },
              { -6841, 10, -4 },
              { 1497, 10, -4 },
              { 15166, 10, -4 },
              { -1008, 10, -4 },
              { -13177, 10, -4 },
              { 1244, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000017FF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 34204, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 20297, 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 {
                  "11127187 94 18335974290455556269",
                  "11543360 7 15213020496065734674",
                  "11769659 78 17987231308395599199",
                  "12032990 46 18336267924220950651",
                  "12138202 97 18121205498664684341",
                  "12532896 13 17409377173896211568",
                  "12553582 1 18335692879845852443",
                  "13024252 1 16588599603867706889",
                  "13296908 3 18343575244508637576",
                  "16945 1 18263914454540080193",
                  "18186145 218 16660361510712985724",
                  "19141452 34 18060420235716936767",
                  "19766037 51 17968947525390031539",
                  "20279233 1 17775002349604105262",
                  "20281407 28 18272650151562964082",
                  "20281475 54 18201721798842607934",
                  "20361792 2 18337107985817679079",
                  "20645476 183 17459467745835008765",
                  "20645477 70 17903621227732554511",
                  "20711985 344 18189598502378771185",
                  "20871998 184 18342176626873470861",
                  "20871998 22 18265613367508445953",
                  "20871999 31 18187354403393838821",
                  "21061003 4 17346594166812626184",
                  "21713013 43 16805884129802908251",
                  "22213442 358 18412539942233857356",
                  "23402539 116 18113335285054436558",
                  "23557571 272 18341616962812981300",
                  "23559900 14 18196925583947935986",
                  "2748010 2 18191567830794038477",
                  "3071541 250 18188780581401789429",
                  "58051976 100 18261958427559082678",
                  "7364860 26 17910673494806662049",
                  "81228 2 18335976476768502697",
                  "83771 10 18341615948815324259"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 27139, 10, -2 },
                  { 688, 10, -2 },
                  { 216, 10, -2 },
                  { 102, 10, -2 },
                  { 726, 10, -2 },
                  { 8, 10, -1 },
                  { -2, 10, -2 },
                  { -493, 10, -2 },
                  { -7, 10, -2 },
                  { -155, 10, -2 },
                  { -36, 10, -2 },
                  { -36, 10, -2 },
                  { -33, 10, -2 },
                  { 25, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 551902, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1571, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              65,
              29,
              43,
              52,
              14,
              36,
              67,
              64,
              41,
              20,
              30,
              35,
              19,
              62,
              25,
              63,
              26,
              10,
              57,
              71,
              53,
              13,
              56,
              42,
              9,
              54,
              49,
              12,
              48,
              44,
              8,
              3,
              47,
              4,
              61,
              60,
              46,
              69,
              27,
              45,
              55,
              7,
              28,
              16,
              24,
              70,
              15,
              59,
              5,
              66,
              21,
              68,
              6,
              22,
              58,
              40,
              39,
              37,
              38,
              33,
              23,
              34,
              18,
              11,
              17,
              2,
              51,
              50,
              32,
              31
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "17",
          "1 -0.23",
          "10 0.08",
          "11 -0.15",
          "12 -0.15",
          "13 0.78",
          "14 0.3",
          "2 -0.57",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.37",
          "3 -0.73",
          "4 0.14",
          "5 -0.14",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 4, 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 {
          "4",
          "1 2 acceptor",
          "1 3 donor",
          "3 4 6 7 hydrophobe",
          "6 5 8 9 10 11 12 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 2
    }
  }
}