PC-Compounds ::= {
  {
    id {
      id cid 10515349
    },
    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,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        19
      },
      aid2 {
        7,
        18,
        9,
        14,
        7,
        9,
        14,
        6,
        9,
        20,
        10,
        11,
        15,
        12,
        13,
        16,
        12,
        21,
        13,
        22,
        23,
        24,
        19,
        17,
        25,
        26,
        27,
        28,
        18,
        29,
        30,
        31,
        32,
        33
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 26802, 10, -4 },
              { 3861, 10, -4 },
              { 27614, 10, -4 },
              { 17165, 10, -4 },
              { -6007, 10, -4 },
              { -19783, 10, -4 },
              { 28803, 10, -4 },
              { -46771, 10, -4 },
              { 4691, 10, -4 },
              { -2898, 10, -3 },
              { -23802, 10, -4 },
              { -42567, 10, -4 },
              { -37391, 10, -4 },
              { 18905, 10, -4 },
              { 41526, 10, -4 },
              { -613, 10, -2 },
              { 48567, 10, -4 },
              { 39167, 10, -4 },
              { 95, 10, -2 },
              { -3775, 10, -4 },
              { -25809, 10, -4 },
              { -17193, 10, -4 },
              { -49779, 10, -4 },
              { -40557, 10, -4 },
              { 4598, 10, -3 },
              { -64199, 10, -4 },
              { -67416, 10, -4 },
              { -63647, 10, -4 },
              { 59172, 10, -4 },
              { 39637, 10, -4 },
              { 4909, 10, -4 },
              { 15273, 10, -4 },
              { 1799, 10, -4 }
            },
            y {
              { 16375, 10, -4 },
              { 1333, 10, -3 },
              { -25001, 10, -4 },
              { -4784, 10, -4 },
              { -5415, 10, -4 },
              { -2235, 10, -4 },
              { 3203, 10, -4 },
              { 3988, 10, -4 },
              { 2077, 10, -4 },
              { -11333, 10, -4 },
              { 9911, 10, -4 },
              { -82, 10, -2 },
              { 13044, 10, -4 },
              { -188, 10, -2 },
              { -54, 10, -3 },
              { 7338, 10, -4 },
              { 11645, 10, -4 },
              { 21637, 10, -4 },
              { -26239, 10, -4 },
              { -14109, 10, -4 },
              { -20855, 10, -4 },
              { 17464, 10, -4 },
              { -15331, 10, -4 },
              { 22581, 10, -4 },
              { -10368, 10, -4 },
              { 12569, 10, -4 },
              { -1697, 10, -4 },
              { 13725, 10, -4 },
              { 12983, 10, -4 },
              { 32419, 10, -4 },
              { -19699, 10, -4 },
              { -33784, 10, -4 },
              { -31338, 10, -4 }
            },
            z {
              { -784, 10, -4 },
              { 7948, 10, -4 },
              { -4416, 10, -4 },
              { 1444, 10, -4 },
              { -2037, 10, -4 },
              { -1665, 10, -4 },
              { -573, 10, -4 },
              { -937, 10, -4 },
              { 3016, 10, -4 },
              { -6624, 10, -4 },
              { 3652, 10, -4 },
              { -6259, 10, -4 },
              { 4018, 10, -4 },
              { 1724, 10, -4 },
              { -2301, 10, -4 },
              { -54, 10, -3 },
              { -3802, 10, -4 },
              { -2803, 10, -4 },
              { 10938, 10, -4 },
              { -6787, 10, -4 },
              { -10787, 10, -4 },
              { 7628, 10, -4 },
              { -10165, 10, -4 },
              { 8161, 10, -4 },
              { -2439, 10, -4 },
              { -9706, 10, -4 },
              { 428, 10, -4 },
              { 8043, 10, -4 },
              { -5376, 10, -4 },
              { -3273, 10, -4 },
              { 1839, 10, -3 },
              { 16382, 10, -4 },
              { 51, 10, -2 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00A0739500000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 62821, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 30469, 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 {
                  "10411042 1 17832421995577849906",
                  "10616163 171 18271805778347039487",
                  "11471102 20 18410012126541794132",
                  "12107183 9 17693382135889476337",
                  "12236239 1 18272933821500045557",
                  "12730499 353 18261120672660615483",
                  "12788726 201 17417537904533280321",
                  "13009979 54 17414720865116341314",
                  "13167823 11 18342174432504080015",
                  "13760787 19 18343862234350054351",
                  "14528608 73 18411699928076818157",
                  "15196674 1 18412262865113519943",
                  "15242433 33 18343019982699643879",
                  "15342168 16 17968947507814692788",
                  "15375358 24 17822010917299204699",
                  "15442244 35 18125441912534153769",
                  "17834072 33 18341891900875574927",
                  "18186145 218 18334010610122846964",
                  "19784866 9 18409726253349689698",
                  "20612939 158 18409732820244123110",
                  "20645477 70 18340768131067146631",
                  "21120745 212 16092880152178808514",
                  "21267235 1 18342184327612903239",
                  "21421861 104 18043243540075542346",
                  "2255824 54 18336543803056306234",
                  "23402539 116 18341045315265806236",
                  "23402655 69 18343020007984144533",
                  "23532345 1 18334298655988089801",
                  "23559900 14 18129095628418084510",
                  "25 1 18409165545606651346",
                  "2871803 45 18412263926113035740",
                  "29717793 49 17704076166037679012",
                  "300161 21 18412255134705156589",
                  "3004659 81 18270963436269973166",
                  "3060560 45 18409169922405082230",
                  "335352 9 18409169914105447406",
                  "34934 24 18272365391031152623",
                  "3545911 37 18409731768298850005",
                  "4072396 5 18336533968160758816",
                  "42630746 31 18409446960316877738",
                  "4280585 95 17554907477019847518",
                  "4340502 62 18040439893136778587",
                  "449060 50 18333450945782464293",
                  "474 4 18187368765421610932",
                  "4990 188 17918000490080627708",
                  "5104073 3 18409731738376595491",
                  "542803 24 17821728355543047125",
                  "543358 83 18341898433051281698",
                  "58051976 378 18411419514088631862",
                  "59755656 215 18410862027771591246",
                  "633830 44 18338795718933698966",
                  "67856867 119 18411971460536411570",
                  "7364860 26 18340487755834029246",
                  "77779 3 18412263917781356135",
                  "8272917 22 18411139104121665262",
                  "9709674 26 18410580578095685703"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 36344, 10, -2 },
                  { 1145, 10, -2 },
                  { 229, 10, -2 },
                  { 78, 10, -2 },
                  { 766, 10, -2 },
                  { 108, 10, -2 },
                  { 5, 10, -2 },
                  { -467, 10, -2 },
                  { -169, 10, -2 },
                  { -224, 10, -2 },
                  { 27, 10, -2 },
                  { 9, 10, -2 },
                  { 16, 10, -2 },
                  { -66, 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 { 778957, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2011, 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 {
              3,
              76,
              50,
              46,
              60,
              64,
              80,
              23,
              70,
              74,
              2,
              38,
              32,
              58,
              91,
              12,
              89,
              94,
              51,
              95,
              17,
              90,
              53,
              40,
              81,
              69,
              55,
              63,
              34,
              47,
              26,
              88,
              39,
              92,
              43,
              35,
              4,
              36,
              65,
              54,
              59,
              21,
              15,
              48,
              29,
              24,
              96,
              71,
              19,
              31,
              83,
              93,
              44,
              28,
              77,
              27,
              16,
              86,
              5,
              30,
              1,
              45,
              10,
              72,
              37,
              87,
              7,
              52,
              6,
              84,
              25,
              61,
              42,
              33,
              49,
              14,
              62,
              75,
              41,
              18,
              8,
              68,
              73,
              78,
              85,
              66,
              79,
              56,
              57,
              97,
              67,
              13,
              11,
              20,
              9,
              22,
              82
            }
          }
        }
      }
    },
    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 -0.28",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 0.57",
          "15 -0.15",
          "16 0.14",
          "17 -0.15",
          "18 -0.01",
          "19 0.06",
          "2 -0.57",
          "20 0.37",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "4 -0.18",
          "5 -0.55",
          "6 0.12",
          "7 0.2",
          "8 -0.14",
          "9 0.69"
        }
      },
      {
        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 { 5, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 donor",
          "5 1 7 15 17 18 rings",
          "6 6 8 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}