PC-Compounds ::= {
  {
    id {
      id cid 70349380
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19
      },
      aid2 {
        7,
        9,
        19,
        20,
        9,
        20,
        6,
        7,
        21,
        22,
        8,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        13,
        11,
        12,
        16,
        14,
        30,
        15,
        31,
        18,
        32,
        17,
        33,
        17,
        34,
        19,
        35,
        36,
        20,
        37,
        38
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 13,
        ltop 9,
        lbottom 32,
        right 18,
        rtop 20,
        rbottom 37,
        parity same,
        type planar
      },
      planar {
        left 16,
        ltop 10,
        lbottom 35,
        right 19,
        rtop 2,
        rbottom 38,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -36886, 10, -4 },
              { 9131, 10, -4 },
              { -17357, 10, -4 },
              { -5258, 10, -4 },
              { -53451, 10, -4 },
              { -57505, 10, -4 },
              { -40173, 10, -4 },
              { -70552, 10, -4 },
              { -25183, 10, -4 },
              { 37743, 10, -4 },
              { 4802, 10, -3 },
              { 38119, 10, -4 },
              { -23516, 10, -4 },
              { 58673, 10, -4 },
              { 48771, 10, -4 },
              { 26497, 10, -4 },
              { 59048, 10, -4 },
              { -12816, 10, -4 },
              { 1955, 10, -3 },
              { -2854, 10, -4 },
              { -61207, 10, -4 },
              { -5268, 10, -3 },
              { -49641, 10, -4 },
              { -58621, 10, -4 },
              { -32253, 10, -4 },
              { -40942, 10, -4 },
              { -69651, 10, -4 },
              { -73275, 10, -4 },
              { -78712, 10, -4 },
              { 47888, 10, -4 },
              { 30205, 10, -4 },
              { -312, 10, -2 },
              { 66677, 10, -4 },
              { 49052, 10, -4 },
              { 23962, 10, -4 },
              { 67338, 10, -4 },
              { -11027, 10, -4 },
              { 21343, 10, -4 }
            },
            y {
              { 6027, 10, -4 },
              { 21593, 10, -4 },
              { 4444, 10, -4 },
              { 7504, 10, -4 },
              { -11069, 10, -4 },
              { -25482, 10, -4 },
              { -7516, 10, -4 },
              { -29122, 10, -4 },
              { 1062, 10, -3 },
              { -2369, 10, -4 },
              { -3006, 10, -4 },
              { -10537, 10, -4 },
              { 24644, 10, -4 },
              { -1181, 10, -3 },
              { -19341, 10, -4 },
              { 6925, 10, -4 },
              { -19978, 10, -4 },
              { 27993, 10, -4 },
              { 12884, 10, -4 },
              { 17594, 10, -4 },
              { -4141, 10, -4 },
              { -948, 10, -3 },
              { -32333, 10, -4 },
              { -26897, 10, -4 },
              { -14136, 10, -4 },
              { -8526, 10, -4 },
              { -28141, 10, -4 },
              { -3948, 10, -3 },
              { -22651, 10, -4 },
              { 3299, 10, -4 },
              { -1038, 10, -3 },
              { 3184, 10, -3 },
              { -12306, 10, -4 },
              { -25725, 10, -4 },
              { 9117, 10, -4 },
              { -26838, 10, -4 },
              { 38183, 10, -4 },
              { 11729, 10, -4 }
            },
            z {
              { -2048, 10, -4 },
              { 2753, 10, -4 },
              { -14296, 10, -4 },
              { 14435, 10, -4 },
              { 1223, 10, -4 },
              { -1727, 10, -4 },
              { -5317, 10, -4 },
              { 5176, 10, -4 },
              { -7248, 10, -4 },
              { -2459, 10, -4 },
              { -11869, 10, -4 },
              { 8841, 10, -4 },
              { -2831, 10, -4 },
              { -9979, 10, -4 },
              { 10733, 10, -4 },
              { -4454, 10, -4 },
              { 1321, 10, -4 },
              { 4471, 10, -4 },
              { 5293, 10, -4 },
              { 7983, 10, -4 },
              { -2273, 10, -4 },
              { 12052, 10, -4 },
              { 1648, 10, -4 },
              { -12539, 10, -4 },
              { -1622, 10, -4 },
              { -16206, 10, -4 },
              { 16042, 10, -4 },
              { 2916, 10, -4 },
              { 1803, 10, -4 },
              { -20727, 10, -4 },
              { 1629, 10, -3 },
              { -5377, 10, -4 },
              { -17304, 10, -4 },
              { 19515, 10, -4 },
              { -14803, 10, -4 },
              { 2791, 10, -4 },
              { 7679, 10, -4 },
              { 15897, 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 "0431724400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 519543, 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 { 20298, 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 {
                  "10622 236 17897428511540457298",
                  "11370993 144 13182732637693985916",
                  "11796584 16 18194680372091908212",
                  "11809386 21 18335977554530526145",
                  "12403259 118 10303514114056374500",
                  "12633257 1 15195272153705638216",
                  "12760667 363 18408890642003977859",
                  "13540713 4 18268126782571350209",
                  "13690498 29 18040710377756038719",
                  "13911852 28 18268986652514283543",
                  "13955234 65 17911515716587727465",
                  "14123256 34 18342463659638511607",
                  "14216079 64 18339641239772055183",
                  "14251732 14 18201167581306701716",
                  "14251751 18 18411133628001244527",
                  "14251764 30 18337672018372313075",
                  "14347424 109 17917433189742268641",
                  "14420673 8 18410578414355211219",
                  "15019793 15 17834114530467566075",
                  "15061688 2 9007068967557427501",
                  "15238133 3 11887670714986194074",
                  "17134984 74 17531245101736362962",
                  "193927 3 18131349687590120492",
                  "20621476 21 17917438571093710462",
                  "21054139 6 18187366477053543730",
                  "21095086 4 18263091058071010331",
                  "21196832 93 18115317807367086042",
                  "21401589 2 9439126507151619709",
                  "21585481 104 16298657292702077527",
                  "21585482 57 9799404500459641963",
                  "22765269 38 9511195027565294267",
                  "22950370 63 18410578422480720753",
                  "23522609 53 18121535476908288477",
                  "23559900 14 18199452308539412912",
                  "270888 7 9079123250032859599",
                  "2838139 119 8142084230446941855",
                  "329604 57 18407761430408350326",
                  "351380 3 18413107255752654350",
                  "4107672 100 17604142637501974749",
                  "439807 62 18259703406894958775",
                  "465052 167 18271813474943738479",
                  "5104073 3 18060418010359596513",
                  "59682541 52 14635136903102289754",
                  "636775 8 18342469110622118678",
                  "7062679 13 18409727374299392827",
                  "7808743 9 9223225243678941109",
                  "7970288 3 18411979148180302651",
                  "8217 86 18410013251601621120",
                  "8863177 126 18341047540285861491"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 38811, 10, -2 },
                  { 1701, 10, -2 },
                  { 333, 10, -2 },
                  { 113, 10, -2 },
                  { 693, 10, -2 },
                  { 5, 10, -2 },
                  { 2, 10, -2 },
                  { -2087, 10, -2 },
                  { 11, 10, -1 },
                  { 398, 10, -2 },
                  { -65, 10, -2 },
                  { -72, 10, -2 },
                  { -3, 10, -2 },
                  { 13, 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 { 787128, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2233, 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,
              15,
              60,
              28,
              40,
              53,
              24,
              72,
              105,
              108,
              51,
              25,
              55,
              39,
              125,
              47,
              83,
              114,
              62,
              27,
              104,
              82,
              89,
              118,
              95,
              56,
              119,
              26,
              111,
              63,
              78,
              102,
              98,
              86,
              106,
              10,
              103,
              22,
              34,
              88,
              29,
              13,
              46,
              6,
              112,
              12,
              5,
              52,
              81,
              110,
              96,
              87,
              59,
              37,
              90,
              9,
              74,
              70,
              67,
              43,
              14,
              64,
              41,
              84,
              38,
              33,
              65,
              18,
              77,
              76,
              44,
              32,
              113,
              2,
              100,
              20,
              117,
              36,
              71,
              116,
              91,
              121,
              16,
              48,
              21,
              101,
              8,
              107,
              4,
              54,
              45,
              97,
              75,
              123,
              50,
              85,
              115,
              61,
              120,
              80,
              30,
              19,
              126,
              42,
              66,
              122,
              35,
              109,
              124,
              99,
              23,
              68,
              79,
              92,
              49,
              58,
              17,
              31,
              73,
              7,
              94,
              11,
              93,
              69,
              3,
              57
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "26",
          "1 -0.43",
          "10 0.03",
          "11 -0.15",
          "12 -0.15",
          "13 -0.14",
          "14 -0.15",
          "15 -0.15",
          "16 -0.18",
          "17 -0.15",
          "18 -0.14",
          "19 -0.07",
          "2 -0.23",
          "20 0.71",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.57",
          "7 0.28",
          "9 0.71"
        }
      },
      {
        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 { 9, 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 3 acceptor",
          "1 4 acceptor",
          "1 8 hydrophobe",
          "6 10 11 12 14 15 17 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 1,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}