PC-Compounds ::= {
  {
    id {
      id cid 62689702
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20
      },
      aid2 {
        12,
        6,
        10,
        23,
        7,
        12,
        25,
        18,
        20,
        6,
        7,
        8,
        21,
        22,
        9,
        13,
        24,
        14,
        26,
        16,
        27,
        28,
        12,
        15,
        29,
        30,
        14,
        31,
        32,
        17,
        18,
        33,
        34,
        35,
        19,
        36,
        37,
        20,
        38,
        39
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 8465, 10, -4 },
              { -21861, 10, -4 },
              { -5815, 10, -4 },
              { 50784, 10, -4 },
              { -2921, 10, -3 },
              { -28587, 10, -4 },
              { -17994, 10, -4 },
              { -4128, 10, -3 },
              { -18847, 10, -4 },
              { -21355, 10, -4 },
              { 17137, 10, -4 },
              { 6333, 10, -4 },
              { -42133, 10, -4 },
              { -30918, 10, -4 },
              { 29009, 10, -4 },
              { -14371, 10, -4 },
              { 29437, 10, -4 },
              { 3984, 10, -3 },
              { 40526, 10, -4 },
              { 50841, 10, -4 },
              { -23735, 10, -4 },
              { -3879, 10, -3 },
              { -26858, 10, -4 },
              { -50111, 10, -4 },
              { -5746, 10, -4 },
              { -10671, 10, -4 },
              { -15906, 10, -4 },
              { -31477, 10, -4 },
              { 13202, 10, -4 },
              { 20349, 10, -4 },
              { -51529, 10, -4 },
              { -31597, 10, -4 },
              { -13992, 10, -4 },
              { -409, 10, -3 },
              { -19668, 10, -4 },
              { 21183, 10, -4 },
              { 40087, 10, -4 },
              { 41074, 10, -4 },
              { 5971, 10, -3 }
            },
            y {
              { 23121, 10, -4 },
              { -22414, 10, -4 },
              { 4716, 10, -4 },
              { 7736, 10, -4 },
              { 792, 10, -4 },
              { -13001, 10, -4 },
              { 9083, 10, -4 },
              { 5334, 10, -4 },
              { 21916, 10, -4 },
              { -35686, 10, -4 },
              { 3229, 10, -4 },
              { 11711, 10, -4 },
              { 18168, 10, -4 },
              { 26459, 10, -4 },
              { 742, 10, -4 },
              { -45546, 10, -4 },
              { -103, 10, -2 },
              { 9382, 10, -4 },
              { -12333, 10, -4 },
              { -3107, 10, -4 },
              { -12706, 10, -4 },
              { -16564, 10, -4 },
              { -22849, 10, -4 },
              { -1, 10, -1 },
              { -4776, 10, -4 },
              { 2896, 10, -3 },
              { -35366, 10, -4 },
              { -39363, 10, -4 },
              { -6386, 10, -4 },
              { 8502, 10, -4 },
              { 21703, 10, -4 },
              { 36449, 10, -4 },
              { -55451, 10, -4 },
              { -42398, 10, -4 },
              { -46495, 10, -4 },
              { -1736, 10, -3 },
              { 18182, 10, -4 },
              { -20867, 10, -4 },
              { -4239, 10, -4 }
            },
            z {
              { 3738, 10, -4 },
              { -1429, 10, -4 },
              { 6998, 10, -4 },
              { -2533, 10, -4 },
              { 1808, 10, -4 },
              { 7524, 10, -4 },
              { 1724, 10, -4 },
              { -3506, 10, -4 },
              { -3675, 10, -4 },
              { 4497, 10, -4 },
              { 14235, 10, -4 },
              { 771, 10, -3 },
              { -8905, 10, -4 },
              { -899, 10, -3 },
              { 5304, 10, -4 },
              { -4713, 10, -4 },
              { -3137, 10, -4 },
              { 5233, 10, -4 },
              { -11276, 10, -4 },
              { -10607, 10, -4 },
              { 17365, 10, -4 },
              { 9501, 10, -4 },
              { -10311, 10, -4 },
              { -3548, 10, -4 },
              { 10606, 10, -4 },
              { -414, 10, -3 },
              { 14005, 10, -4 },
              { 6561, 10, -4 },
              { 17743, 10, -4 },
              { 23311, 10, -4 },
              { -1305, 10, -3 },
              { -132, 10, -2 },
              { -65, 10, -4 },
              { -6799, 10, -4 },
              { -14251, 10, -4 },
              { -3463, 10, -4 },
              { 11586, 10, -4 },
              { -17937, 10, -4 },
              { -16753, 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 "03BC91A600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 477962, 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 { 35521, 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 {
                  "107951 10 18410575042172862095",
                  "10803635 8 18335703793605300758",
                  "11014199 57 17761778763865539995",
                  "11370993 70 18337111142307717510",
                  "12173636 292 18190732042847947317",
                  "12670546 177 18334582351969788476",
                  "13034934 17 17699549640386611808",
                  "13257819 37 18187638069209948583",
                  "13402501 40 18272940431170384391",
                  "14251757 5 18409736178787203278",
                  "14790565 3 18123475973334412713",
                  "15163728 17 17099165417875843093",
                  "15415430 112 18334575745734658488",
                  "15463212 79 17967525783535022170",
                  "20645477 70 17418372463775781284",
                  "20693207 138 18201444726460602896",
                  "20871999 31 18408604755547065217",
                  "221490 88 18198347454008412216",
                  "22849339 104 18410303526919414255",
                  "23402539 116 17530965787586786632",
                  "23557571 272 18409448111368347048",
                  "23559900 14 18341331107417709816",
                  "3298306 158 18196363719983209999",
                  "4921388 177 18335143102408895319",
                  "59755656 215 18338791227146980487",
                  "9709674 26 18270391814613862481"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 39078, 10, -2 },
                  { 992, 10, -2 },
                  { 4, 10, 0 },
                  { 108, 10, -2 },
                  { 94, 10, -1 },
                  { 571, 10, -2 },
                  { -1, 10, -2 },
                  { -223, 10, -2 },
                  { 308, 10, -2 },
                  { -482, 10, -2 },
                  { 63, 10, -2 },
                  { 45, 10, -2 },
                  { -8, 10, -2 },
                  { 149, 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 { 815423, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2199, 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,
              72,
              61,
              166,
              186,
              50,
              62,
              188,
              117,
              115,
              22,
              134,
              41,
              33,
              159,
              167,
              52,
              6,
              138,
              171,
              95,
              110,
              178,
              182,
              23,
              63,
              70,
              116,
              163,
              108,
              162,
              147,
              24,
              185,
              119,
              76,
              160,
              129,
              40,
              89,
              99,
              34,
              51,
              85,
              149,
              59,
              137,
              177,
              156,
              114,
              25,
              173,
              73,
              179,
              75,
              18,
              42,
              180,
              68,
              136,
              65,
              176,
              26,
              139,
              11,
              164,
              21,
              128,
              175,
              54,
              113,
              132,
              142,
              39,
              15,
              121,
              161,
              158,
              150,
              107,
              82,
              118,
              109,
              81,
              86,
              151,
              131,
              144,
              123,
              29,
              47,
              127,
              97,
              130,
              53,
              100,
              8,
              153,
              106,
              155,
              87,
              169,
              5,
              140,
              90,
              32,
              10,
              45,
              112,
              38,
              145,
              69,
              55,
              184,
              17,
              141,
              181,
              183,
              133,
              83,
              19,
              190,
              20,
              46,
              122,
              172,
              30,
              124,
              84,
              148,
              56,
              80,
              120,
              91,
              36,
              154,
              44,
              157,
              93,
              77,
              13,
              67,
              189,
              57,
              92,
              49,
              88,
              60,
              146,
              152,
              14,
              7,
              102,
              103,
              104,
              28,
              58,
              143,
              79,
              43,
              174,
              48,
              16,
              12,
              94,
              170,
              64,
              105,
              187,
              35,
              74,
              168,
              27,
              111,
              135,
              96,
              101,
              78,
              31,
              9,
              165,
              3,
              37,
              71,
              2,
              126,
              4,
              66,
              98,
              125
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.57",
          "10 0.27",
          "11 0.2",
          "12 0.57",
          "13 -0.15",
          "14 -0.15",
          "15 -0.14",
          "17 -0.15",
          "18 0.16",
          "19 -0.15",
          "2 -0.9",
          "20 0.16",
          "23 0.36",
          "24 0.15",
          "25 0.37",
          "26 0.15",
          "3 -0.55",
          "31 0.15",
          "32 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.62",
          "5 -0.14",
          "6 0.41",
          "7 0.12",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 { 7, 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 {
          "7",
          "1 1 acceptor",
          "1 2 cation",
          "1 2 donor",
          "1 3 donor",
          "1 4 acceptor",
          "6 4 15 17 18 19 20 rings",
          "6 5 7 8 9 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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 3
    }
  }
}