PC-Compounds ::= {
  {
    id {
      id cid 6931336
    },
    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 {
        o,
        o,
        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
      },
      charge {
        {
          aid 1,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16
      },
      aid2 {
        11,
        11,
        4,
        5,
        8,
        17,
        6,
        18,
        19,
        7,
        20,
        21,
        9,
        22,
        23,
        9,
        24,
        25,
        10,
        11,
        26,
        27,
        28,
        12,
        13,
        14,
        29,
        15,
        30,
        16,
        31,
        16,
        32,
        33
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 3,
        top 11,
        bottom 10,
        below 26,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { -3116, 10, -4 },
              { -39, 10, -3 },
              { 12229, 10, -4 },
              { 25174, 10, -4 },
              { 13219, 10, -4 },
              { 37405, 10, -4 },
              { 25472, 10, -4 },
              { 21, 10, -3 },
              { 38308, 10, -4 },
              { -12768, 10, -4 },
              { -1273, 10, -4 },
              { -22649, 10, -4 },
              { -14419, 10, -4 },
              { -34592, 10, -4 },
              { -26362, 10, -4 },
              { -36448, 10, -4 },
              { 11462, 10, -4 },
              { 26433, 10, -4 },
              { 2478, 10, -3 },
              { 4442, 10, -4 },
              { 13864, 10, -4 },
              { 46493, 10, -4 },
              { 36918, 10, -4 },
              { 24278, 10, -4 },
              { 26214, 10, -4 },
              { 1635, 10, -4 },
              { 46788, 10, -4 },
              { 40254, 10, -4 },
              { -21311, 10, -4 },
              { -7041, 10, -4 },
              { -4245, 10, -3 },
              { -27845, 10, -4 },
              { -45755, 10, -4 }
            },
            y {
              { 22203, 10, -4 },
              { 31207, 10, -4 },
              { -211, 10, -4 },
              { 7767, 10, -4 },
              { -14041, 10, -4 },
              { 34, 10, -4 },
              { -21739, 10, -4 },
              { 7496, 10, -4 },
              { -13741, 10, -4 },
              { 11, 10, -4 },
              { 21715, 10, -4 },
              { 552, 10, -4 },
              { -7184, 10, -4 },
              { -634, 10, -3 },
              { -14075, 10, -4 },
              { -13653, 10, -4 },
              { -1556, 10, -4 },
              { 10154, 10, -4 },
              { 17307, 10, -4 },
              { -20263, 10, -4 },
              { -12915, 10, -4 },
              { 5745, 10, -4 },
              { -1089, 10, -4 },
              { -24142, 10, -4 },
              { -31267, 10, -4 },
              { 8519, 10, -4 },
              { -19257, 10, -4 },
              { -12593, 10, -4 },
              { 6234, 10, -4 },
              { -7556, 10, -4 },
              { -6003, 10, -4 },
              { -1971, 10, -3 },
              { -19003, 10, -4 }
            },
            z {
              { -13932, 10, -4 },
              { 6864, 10, -4 },
              { -1123, 10, -4 },
              { 956, 10, -4 },
              { 5452, 10, -4 },
              { -3915, 10, -4 },
              { 575, 10, -4 },
              { 4308, 10, -4 },
              { 2577, 10, -4 },
              { 2018, 10, -4 },
              { -1418, 10, -4 },
              { 1168, 10, -3 },
              { -9676, 10, -4 },
              { 9574, 10, -4 },
              { -11783, 10, -4 },
              { -2156, 10, -4 },
              { -11982, 10, -4 },
              { 11596, 10, -4 },
              { -4422, 10, -4 },
              { 3485, 10, -4 },
              { 16356, 10, -4 },
              { -1702, 10, -4 },
              { -14817, 10, -4 },
              { -10061, 10, -4 },
              { 5938, 10, -4 },
              { 15174, 10, -4 },
              { -1635, 10, -4 },
              { 13312, 10, -4 },
              { 20837, 10, -4 },
              { -17599, 10, -4 },
              { 17064, 10, -4 },
              { -20949, 10, -4 },
              { -3804, 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 "0069C38800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 365405, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25427, 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 {
                  "10618630 7 18408605833837174546",
                  "11132069 177 18131063814609194122",
                  "11578080 2 17844500332429410873",
                  "11806522 49 18127406980415703351",
                  "12119455 92 11959734828441618259",
                  "12553582 1 18412543215014858614",
                  "13132413 78 18343309188354113465",
                  "13583140 156 13614231560160419199",
                  "15375462 189 18341899609925321842",
                  "15906896 17 17769363925181150693",
                  "16945 1 18268422623780083873",
                  "1813 80 18339098041417894358",
                  "18186145 218 16443065001861356566",
                  "19422 9 18202007637479983922",
                  "200 152 18187361013290588658",
                  "20361792 2 18411411830360711735",
                  "20645477 70 18046895263543072623",
                  "20871998 184 18127413345456840429",
                  "21061003 4 18334296504473250963",
                  "21296965 67 18409727361351128885",
                  "21339142 126 18340484448360811338",
                  "21501502 16 18190185577321366400",
                  "22112679 90 18059028262163892677",
                  "22445834 79 18200316649042335851",
                  "2255824 54 18124034799654349837",
                  "232386 152 17274265083765755559",
                  "23388829 49 18412269457930679628",
                  "23402539 116 18260827077634348282",
                  "23419403 2 14575663232175634603",
                  "23463225 33 18343024388829934246",
                  "23526113 38 17458893929445387139",
                  "23557571 272 18341055103807406294",
                  "23598291 2 18057611073575331149",
                  "25610 137 18261398844960286974",
                  "2748010 2 18338780243945121420",
                  "34934 24 18410856516917145617",
                  "6992083 37 18130515184145127515",
                  "7364860 26 18054506078276310065",
                  "77492 1 17987807426644877523",
                  "81228 2 18189895309908778248",
                  "83771 10 18409450288626290859"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 31753, 10, -2 },
                  { 617, 10, -2 },
                  { 252, 10, -2 },
                  { 107, 10, -2 },
                  { 116, 10, -2 },
                  { 17, 10, -1 },
                  { -11, 10, -2 },
                  { -391, 10, -2 },
                  { 29, 10, -2 },
                  { 49, 10, -2 },
                  { -13, 10, -2 },
                  { -68, 10, -2 },
                  { 6, 10, -2 },
                  { -43, 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 { 664941, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1774, 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,
              4,
              8,
              9,
              3,
              6,
              2,
              11,
              5,
              7,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "15",
          "1 -0.9",
          "10 -0.14",
          "11 0.91",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "2 -0.9",
          "29 0.15",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "8 0.04"
        }
      },
      {
        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 { 42, 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 {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "3 1 2 11 anion",
          "6 10 12 13 14 15 16 rings",
          "6 3 4 5 6 7 9 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}