PC-Compounds ::= {
  {
    id {
      id cid 60609929
    },
    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,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        26,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        16,
        18,
        11,
        23,
        29,
        25,
        30,
        9,
        10,
        11,
        14,
        16,
        20,
        28,
        27,
        13,
        31,
        32,
        15,
        33,
        34,
        12,
        14,
        35,
        36,
        19,
        20,
        18,
        27,
        37,
        38,
        17,
        21,
        22,
        39,
        24,
        40,
        41,
        23,
        42,
        26,
        43,
        25,
        28,
        44,
        26,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { 22457, 10, -4 },
              { -15922, 10, -4 },
              { 46942, 10, -4 },
              { 71003, 10, -4 },
              { -34266, 10, -4 },
              { 10851, 10, -4 },
              { -53126, 10, -4 },
              { -57671, 10, -4 },
              { -43159, 10, -4 },
              { -40155, 10, -4 },
              { -21053, 10, -4 },
              { -13076, 10, -4 },
              { -42668, 10, -4 },
              { 1164, 10, -4 },
              { -46826, 10, -4 },
              { 2246, 10, -3 },
              { 34966, 10, -4 },
              { 5541, 10, -4 },
              { -31871, 10, -4 },
              { -52952, 10, -4 },
              { 34975, 10, -4 },
              { 4704, 10, -3 },
              { 47059, 10, -4 },
              { -31688, 10, -4 },
              { 59134, 10, -4 },
              { 59124, 10, -4 },
              { -52885, 10, -4 },
              { -42462, 10, -4 },
              { 34179, 10, -4 },
              { 82884, 10, -4 },
              { -40103, 10, -4 },
              { -53361, 10, -4 },
              { -32638, 10, -4 },
              { -47485, 10, -4 },
              { -17991, 10, -4 },
              { -12622, 10, -4 },
              { -39639, 10, -4 },
              { -54606, 10, -4 },
              { -174, 10, -4 },
              { -23572, 10, -4 },
              { -6165, 10, -3 },
              { 25341, 10, -4 },
              { 47725, 10, -4 },
              { -23386, 10, -4 },
              { 68111, 10, -4 },
              { -42805, 10, -4 },
              { 28458, 10, -4 },
              { 28602, 10, -4 },
              { 35978, 10, -4 },
              { 91357, 10, -4 },
              { 83664, 10, -4 },
              { 83781, 10, -4 }
            },
            y {
              { -28087, 10, -4 },
              { -357, 10, -3 },
              { 24335, 10, -4 },
              { 11268, 10, -4 },
              { -6032, 10, -4 },
              { -11228, 10, -4 },
              { 3482, 10, -3 },
              { -35736, 10, -4 },
              { 2711, 10, -4 },
              { -11975, 10, -4 },
              { -8521, 10, -4 },
              { -17857, 10, -4 },
              { 16886, 10, -4 },
              { -19847, 10, -4 },
              { -25376, 10, -4 },
              { -14625, 10, -4 },
              { -7912, 10, -4 },
              { -29639, 10, -4 },
              { 25131, 10, -4 },
              { 22162, 10, -4 },
              { 5123, 10, -4 },
              { -14469, 10, -4 },
              { 11604, 10, -4 },
              { 38215, 10, -4 },
              { 5048, 10, -4 },
              { -7989, 10, -4 },
              { -31158, 10, -4 },
              { 42536, 10, -4 },
              { 3032, 10, -3 },
              { 3864, 10, -4 },
              { 2567, 10, -4 },
              { -1295, 10, -4 },
              { -13167, 10, -4 },
              { -4962, 10, -4 },
              { -27612, 10, -4 },
              { -13595, 10, -4 },
              { -32482, 10, -4 },
              { -2409, 10, -3 },
              { -37382, 10, -4 },
              { 21574, 10, -4 },
              { 16231, 10, -4 },
              { 9828, 10, -4 },
              { -24693, 10, -4 },
              { 44827, 10, -4 },
              { -13707, 10, -4 },
              { 52655, 10, -4 },
              { 2497, 10, -3 },
              { 31467, 10, -4 },
              { 40406, 10, -4 },
              { 10331, 10, -4 },
              { -5008, 10, -4 },
              { 1444, 10, -4 }
            },
            z {
              { 14987, 10, -4 },
              { 18437, 10, -4 },
              { -10673, 10, -4 },
              { -588, 10, -3 },
              { 4476, 10, -4 },
              { -804, 10, -4 },
              { -5223, 10, -4 },
              { -26222, 10, -4 },
              { 1209, 10, -3 },
              { -7461, 10, -4 },
              { 8363, 10, -4 },
              { -622, 10, -4 },
              { 7166, 10, -4 },
              { 3957, 10, -4 },
              { -461, 10, -3 },
              { 4344, 10, -4 },
              { 1694, 10, -4 },
              { 12625, 10, -4 },
              { 10128, 10, -4 },
              { -475, 10, -4 },
              { -3267, 10, -4 },
              { 4098, 10, -4 },
              { -5825, 10, -4 },
              { 5424, 10, -4 },
              { -3423, 10, -4 },
              { 1538, 10, -4 },
              { -16694, 10, -4 },
              { -2142, 10, -4 },
              { -12853, 10, -4 },
              { -3153, 10, -4 },
              { 22626, 10, -4 },
              { 11816, 10, -4 },
              { -15311, 10, -4 },
              { -11641, 10, -4 },
              { -1141, 10, -4 },
              { -10703, 10, -4 },
              { -402, 10, -4 },
              { 301, 10, -3 },
              { 17544, 10, -4 },
              { 16153, 10, -4 },
              { -3124, 10, -4 },
              { -4935, 10, -4 },
              { 7691, 10, -4 },
              { 7626, 10, -4 },
              { 358, 10, -3 },
              { -6043, 10, -4 },
              { -2051, 10, -3 },
              { -3495, 10, -4 },
              { -16719, 10, -4 },
              { -5663, 10, -4 },
              { -953, 10, -3 },
              { 7492, 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 "039CD58900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 882304, 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 { 45681, 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 {
                  "10670039 82 18412823616249375194",
                  "11101153 10 18336829817997473909",
                  "11315621 246 17845650482001291911",
                  "11477941 20 18200583809019643325",
                  "11513181 2 18342466902328459558",
                  "12107183 9 17974562503592948754",
                  "12788726 201 18339346540491216187",
                  "13540713 5 18190726562427863003",
                  "13690498 29 18059285561329214367",
                  "14202776 33 18201435913245994175",
                  "14556957 393 18339636845808944063",
                  "14784336 7 17977664543763942031",
                  "14790565 3 18261683631583668712",
                  "15064981 194 17897740982942701830",
                  "15264996 74 18341041961387237949",
                  "15705408 1 17548101869811424263",
                  "1577012 14 18409729556654794146",
                  "15876981 60 18410576219267954805",
                  "19427546 20 18341889697926954895",
                  "21033648 29 15647052612641682579",
                  "22122407 14 18187374202929348920",
                  "23559900 14 17630325225209274047",
                  "245318 6 17677921030665226204",
                  "255183 451 17626647647758711103",
                  "2838139 119 18335708273372046874",
                  "335352 9 18187646973199619734",
                  "338550 245 18187657890215598172",
                  "3388396 114 18050007997856735965",
                  "4144715 1 18041580056582824762",
                  "44249763 50 17988342824187799658",
                  "5372103 7 17461145566837189869",
                  "5486654 36 9727626216117403571",
                  "563151 97 18335699412581098475",
                  "6058803 2 18120355593837149219",
                  "636775 72 18266179612530536648",
                  "6371009 1 18261384611528449236",
                  "6608658 132 18339641243396843487",
                  "6898599 12 18341045208545569517",
                  "7808743 9 18340767027529226291"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5837, 10, -1 },
                  { 1878, 10, -2 },
                  { 526, 10, -2 },
                  { 144, 10, -2 },
                  { 1957, 10, -2 },
                  { 275, 10, -2 },
                  { -35, 10, -2 },
                  { 651, 10, -2 },
                  { -61, 10, -1 },
                  { -915, 10, -2 },
                  { -12, 10, -1 },
                  { -169, 10, -2 },
                  { -108, 10, -2 },
                  { -492, 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 { 1226672, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3312, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              12,
              59,
              20,
              58,
              104,
              93,
              112,
              61,
              51,
              52,
              114,
              103,
              60,
              9,
              54,
              72,
              47,
              43,
              99,
              119,
              109,
              62,
              117,
              79,
              111,
              78,
              32,
              18,
              75,
              88,
              76,
              106,
              55,
              68,
              48,
              96,
              113,
              90,
              108,
              97,
              44,
              10,
              35,
              15,
              95,
              115,
              74,
              7,
              101,
              34,
              64,
              42,
              71,
              85,
              49,
              98,
              6,
              81,
              65,
              41,
              13,
              77,
              16,
              107,
              38,
              53,
              100,
              40,
              105,
              73,
              23,
              92,
              82,
              28,
              69,
              91,
              83,
              3,
              56,
              31,
              110,
              22,
              46,
              2,
              45,
              5,
              86,
              19,
              8,
              57,
              37,
              84,
              66,
              67,
              89,
              50,
              21,
              80,
              4,
              116,
              70,
              29,
              14,
              39,
              118,
              63,
              94,
              36,
              27,
              33,
              17,
              11,
              87,
              24,
              30,
              26,
              25,
              102
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.08",
          "10 0.3",
          "11 0.57",
          "12 0.24",
          "13 -0.14",
          "14 0.05",
          "15 0.2",
          "16 0.33",
          "17 0.05",
          "18 -0.11",
          "19 -0.15",
          "2 -0.57",
          "20 0.16",
          "21 -0.15",
          "22 -0.15",
          "23 0.08",
          "24 -0.15",
          "25 0.08",
          "26 -0.15",
          "27 0.36",
          "28 0.16",
          "29 0.28",
          "3 -0.36",
          "30 0.28",
          "39 0.15",
          "4 -0.36",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.66",
          "6 -0.57",
          "7 -0.62",
          "8 -0.56",
          "9 0.44"
        }
      },
      {
        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 { 1, 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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "5 1 6 14 16 18 rings",
          "6 17 21 22 23 25 26 rings",
          "6 7 13 19 20 24 28 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}