PC-Compounds ::= {
  {
    id {
      id cid 65687
    },
    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,
        42,
        43,
        44,
        45
      },
      element {
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        12,
        19,
        13,
        24,
        17,
        5,
        6,
        10,
        7,
        25,
        26,
        8,
        27,
        28,
        9,
        29,
        30,
        9,
        31,
        32,
        33,
        34,
        11,
        35,
        36,
        12,
        13,
        14,
        15,
        16,
        17,
        16,
        37,
        38,
        18,
        19,
        20,
        21,
        22,
        39,
        23,
        40,
        23,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        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,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { -5258, 10, -4 },
              { 29856, 10, -4 },
              { -3275, 10, -3 },
              { 2014, 10, -3 },
              { 22143, 10, -4 },
              { 29433, 10, -4 },
              { 201, 10, -2 },
              { 27625, 10, -4 },
              { 29184, 10, -4 },
              { 21666, 10, -4 },
              { 12047, 10, -4 },
              { -1491, 10, -4 },
              { 16679, 10, -4 },
              { -10322, 10, -4 },
              { 7805, 10, -4 },
              { -573, 10, -3 },
              { -24537, 10, -4 },
              { -28369, 10, -4 },
              { -18488, 10, -4 },
              { -41641, 10, -4 },
              { -21905, 10, -4 },
              { -44992, 10, -4 },
              { -35145, 10, -4 },
              { 33952, 10, -4 },
              { 3222, 10, -3 },
              { 15044, 10, -4 },
              { 27562, 10, -4 },
              { 39845, 10, -4 },
              { 9623, 10, -4 },
              { 22097, 10, -4 },
              { 34949, 10, -4 },
              { 17676, 10, -4 },
              { 26828, 10, -4 },
              { 39619, 10, -4 },
              { 32058, 10, -4 },
              { 20047, 10, -4 },
              { 11375, 10, -4 },
              { -12491, 10, -4 },
              { -49442, 10, -4 },
              { -14306, 10, -4 },
              { -55288, 10, -4 },
              { -37789, 10, -4 },
              { 44793, 10, -4 },
              { 31497, 10, -4 },
              { 29211, 10, -4 }
            },
            y {
              { -454, 10, -3 },
              { 27146, 10, -4 },
              { 22141, 10, -4 },
              { -12276, 10, -4 },
              { -11915, 10, -4 },
              { -21688, 10, -4 },
              { -25749, 10, -4 },
              { -35842, 10, -4 },
              { -3613, 10, -3 },
              { 1105, 10, -4 },
              { 11255, 10, -4 },
              { 8119, 10, -4 },
              { 23915, 10, -4 },
              { 17696, 10, -4 },
              { 33462, 10, -4 },
              { 30388, 10, -4 },
              { 14167, 10, -4 },
              { 562, 10, -4 },
              { -8018, 10, -4 },
              { -3706, 10, -4 },
              { -20977, 10, -4 },
              { -16664, 10, -4 },
              { -25285, 10, -4 },
              { 32832, 10, -4 },
              { -829, 10, -3 },
              { -5196, 10, -4 },
              { -21977, 10, -4 },
              { -18505, 10, -4 },
              { -28794, 10, -4 },
              { -2532, 10, -3 },
              { -42572, 10, -4 },
              { -39595, 10, -4 },
              { -46117, 10, -4 },
              { -3403, 10, -3 },
              { 4334, 10, -4 },
              { 64, 10, -3 },
              { 43332, 10, -4 },
              { 37947, 10, -4 },
              { 2866, 10, -4 },
              { -27773, 10, -4 },
              { -2005, 10, -3 },
              { -35368, 10, -4 },
              { 34224, 10, -4 },
              { 26202, 10, -4 },
              { 42591, 10, -4 }
            },
            z {
              { 5595, 10, -4 },
              { 895, 10, -4 },
              { -8785, 10, -4 },
              { 2826, 10, -4 },
              { -11729, 10, -4 },
              { 9234, 10, -4 },
              { -17924, 10, -4 },
              { 3726, 10, -4 },
              { -11435, 10, -4 },
              { 8532, 10, -4 },
              { 3213, 10, -4 },
              { 1837, 10, -4 },
              { -386, 10, -4 },
              { -3143, 10, -4 },
              { -5364, 10, -4 },
              { -676, 10, -3 },
              { -4505, 10, -4 },
              { -433, 10, -4 },
              { 4389, 10, -4 },
              { -1368, 10, -4 },
              { 8311, 10, -4 },
              { 2564, 10, -4 },
              { 7395, 10, -4 },
              { 13315, 10, -4 },
              { -1417, 10, -3 },
              { -16668, 10, -4 },
              { 20038, 10, -4 },
              { 781, 10, -3 },
              { -16729, 10, -4 },
              { -28691, 10, -4 },
              { 8326, 10, -4 },
              { 6447, 10, -4 },
              { -15273, 10, -4 },
              { -14083, 10, -4 },
              { 7154, 10, -4 },
              { 19389, 10, -4 },
              { -8186, 10, -4 },
              { -10654, 10, -4 },
              { -5105, 10, -4 },
              { 12079, 10, -4 },
              { 1864, 10, -4 },
              { 10445, 10, -4 },
              { 13031, 10, -4 },
              { 21671, 10, -4 },
              { 14769, 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 "0001009700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 720209, 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 { 40654, 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 {
                  "10616163 171 17975696405033717643",
                  "10906281 52 17825398637363518145",
                  "10967382 1 18118119414628783537",
                  "1100329 8 18123188992235826929",
                  "11488393 25 18269015196735232662",
                  "11578080 2 16806983499696140316",
                  "11582403 64 15460352063827402434",
                  "116883 192 18410573938323600781",
                  "12553582 1 18193572081176796611",
                  "12788726 201 17617390480568019806",
                  "12839892 36 18122328344870807152",
                  "13140716 1 18337388236892656689",
                  "13149001 5 18119517752611054421",
                  "138480 1 18409449176256232466",
                  "14178342 30 18337388352466883785",
                  "14223421 5 18409447028941369937",
                  "14251757 5 17761510092492014782",
                  "14790565 3 17758405458049738197",
                  "14863182 85 18047764968017381541",
                  "14866123 147 17619632380708564553",
                  "16728300 4 17609175209068967464",
                  "16752209 62 17469039964826900714",
                  "18681886 176 17757831508664024624",
                  "19591789 44 17544479007991507706",
                  "20028762 73 17405998830183842327",
                  "20600515 1 17904743502407177824",
                  "20645477 70 18339922740043673047",
                  "20775438 99 18049403090630635015",
                  "20905425 154 18335134336433703528",
                  "21133410 32 16448185440978346890",
                  "21197605 99 16822790435224562451",
                  "22182313 1 18186795886194949901",
                  "23184049 29 18263924337058984946",
                  "23419403 2 17340084937769888352",
                  "23557571 272 17837765630899600690",
                  "23559900 14 18339069398465619842",
                  "23566358 2 18261380179269997109",
                  "2748010 2 18334288747878722701",
                  "3060560 45 18050855712646660004",
                  "3084891 72 17257648920085300575",
                  "4280585 95 18191305975496825070",
                  "59755656 215 18334852865762581309",
                  "7364860 26 18340208595485884584",
                  "81228 2 17552643543606149184",
                  "9709674 26 18410849932837853591"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47132, 10, -2 },
                  { 697, 10, -2 },
                  { 527, 10, -2 },
                  { 117, 10, -2 },
                  { 494, 10, -2 },
                  { 13, 10, -2 },
                  { 19, 10, -2 },
                  { -344, 10, -2 },
                  { -71, 10, -2 },
                  { -48, 10, -1 },
                  { 51, 10, -2 },
                  { -74, 10, -2 },
                  { -4, 10, -1 },
                  { 21, 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 { 1035709, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2541, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              4,
              2,
              3,
              5,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.17",
          "10 0.41",
          "11 -0.14",
          "12 0.08",
          "13 0.08",
          "14 0.09",
          "15 -0.15",
          "16 -0.15",
          "17 0.4",
          "18 0.09",
          "19 0.08",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.28",
          "3 -0.57",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.81",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 0.27",
          "6 0.27"
        }
      },
      {
        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 { 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "6 1 12 14 17 18 19 rings",
          "6 11 12 13 14 15 16 rings",
          "6 18 19 20 21 22 23 rings",
          "6 4 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}