PC-Compounds ::= {
  {
    id {
      id cid 15051719
    },
    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,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        27,
        27,
        28,
        29,
        30,
        30,
        30,
        32,
        33,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        35
      },
      aid2 {
        12,
        16,
        16,
        26,
        22,
        31,
        21,
        23,
        32,
        26,
        29,
        34,
        29,
        35,
        31,
        32,
        14,
        15,
        21,
        17,
        20,
        31,
        52,
        53,
        15,
        16,
        36,
        17,
        37,
        18,
        38,
        39,
        19,
        22,
        40,
        20,
        23,
        24,
        25,
        41,
        42,
        28,
        27,
        43,
        44,
        45,
        46,
        30,
        28,
        29,
        47,
        48,
        49,
        50,
        51,
        33,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 11,
        top 15,
        bottom 16,
        below 36,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 11,
        top 14,
        bottom 17,
        below 37,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 1,
        top 2,
        bottom 14,
        below 18,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 16,
        top 19,
        bottom 22,
        below 40,
        parity any,
        type tetrahedral
      }
    },
    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,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62
        },
        conformers {
          {
            x {
              { -20081, 10, -4 },
              { -35248, 10, -4 },
              { -14882, 10, -4 },
              { -15696, 10, -4 },
              { 12496, 10, -4 },
              { -44681, 10, -4 },
              { 47478, 10, -4 },
              { 49535, 10, -4 },
              { -20847, 10, -4 },
              { 24905, 10, -4 },
              { -9259, 10, -4 },
              { -7719, 10, -4 },
              { -17063, 10, -4 },
              { -21712, 10, -4 },
              { -15354, 10, -4 },
              { -22152, 10, -4 },
              { -9118, 10, -4 },
              { -11729, 10, -4 },
              { 227, 10, -3 },
              { 3823, 10, -4 },
              { -8072, 10, -4 },
              { -15365, 10, -4 },
              { 13594, 10, -4 },
              { 16682, 10, -4 },
              { 3939, 10, -4 },
              { -45568, 10, -4 },
              { 27877, 10, -4 },
              { 26338, 10, -4 },
              { 41535, 10, -4 },
              { -58553, 10, -4 },
              { -1786, 10, -3 },
              { 18824, 10, -4 },
              { 17054, 10, -4 },
              { 60625, 10, -4 },
              { 43985, 10, -4 },
              { -29661, 10, -4 },
              { -19256, 10, -4 },
              { -15763, 10, -4 },
              { 405, 10, -4 },
              { -11742, 10, -4 },
              { -8293, 10, -4 },
              { -25356, 10, -4 },
              { 17907, 10, -4 },
              { 7295, 10, -4 },
              { 12157, 10, -4 },
              { 122, 10, -3 },
              { 35118, 10, -4 },
              { 41134, 10, -4 },
              { -66831, 10, -4 },
              { -59625, 10, -4 },
              { -58929, 10, -4 },
              { -14544, 10, -4 },
              { -18964, 10, -4 },
              { 21608, 10, -4 },
              { 21997, 10, -4 },
              { 6413, 10, -4 },
              { 67491, 10, -4 },
              { 60653, 10, -4 },
              { 64053, 10, -4 },
              { 35216, 10, -4 },
              { 51543, 10, -4 },
              { 41478, 10, -4 }
            },
            y {
              { 3764, 10, -4 },
              { 1635, 10, -4 },
              { 26483, 10, -4 },
              { -45987, 10, -4 },
              { 8518, 10, -4 },
              { -10129, 10, -4 },
              { 15625, 10, -4 },
              { -7392, 10, -4 },
              { 45309, 10, -4 },
              { -10961, 10, -4 },
              { -24423, 10, -4 },
              { -1009, 10, -4 },
              { 46271, 10, -4 },
              { -17295, 10, -4 },
              { -23536, 10, -4 },
              { -2075, 10, -4 },
              { -14612, 10, -4 },
              { 4269, 10, -4 },
              { 4184, 10, -4 },
              { 1507, 10, -4 },
              { -36382, 10, -4 },
              { 18769, 10, -4 },
              { 6289, 10, -4 },
              { 953, 10, -4 },
              { -36422, 10, -4 },
              { -3136, 10, -4 },
              { 3145, 10, -4 },
              { 5805, 10, -4 },
              { 258, 10, -3 },
              { 1503, 10, -4 },
              { 39832, 10, -4 },
              { -1173, 10, -4 },
              { 2159, 10, -4 },
              { 16379, 10, -4 },
              { -20448, 10, -4 },
              { -22357, 10, -4 },
              { -32794, 10, -4 },
              { -14232, 10, -4 },
              { -18784, 10, -4 },
              { -1649, 10, -4 },
              { 22874, 10, -4 },
              { 19303, 10, -4 },
              { -1145, 10, -4 },
              { -46707, 10, -4 },
              { -30733, 10, -4 },
              { -31949, 10, -4 },
              { 7615, 10, -4 },
              { 221, 10, -4 },
              { -2267, 10, -4 },
              { -2389, 10, -4 },
              { 12426, 10, -4 },
              { 41294, 10, -4 },
              { 562, 10, -2 },
              { 11857, 10, -4 },
              { -5455, 10, -4 },
              { 2262, 10, -4 },
              { 10037, 10, -4 },
              { 13488, 10, -4 },
              { 26732, 10, -4 },
              { -21572, 10, -4 },
              { -27564, 10, -4 },
              { -22895, 10, -4 }
            },
            z {
              { -14517, 10, -4 },
              { 3065, 10, -4 },
              { 174, 10, -4 },
              { 4918, 10, -4 },
              { 23642, 10, -4 },
              { -14437, 10, -4 },
              { -13529, 10, -4 },
              { -8354, 10, -4 },
              { 12007, 10, -4 },
              { 27462, 10, -4 },
              { -1261, 10, -4 },
              { -1923, 10, -3 },
              { -10652, 10, -4 },
              { -2237, 10, -4 },
              { -14171, 10, -4 },
              { -1456, 10, -4 },
              { -24548, 10, -4 },
              { 8312, 10, -4 },
              { 2262, 10, -4 },
              { -11508, 10, -4 },
              { 5617, 10, -4 },
              { 11976, 10, -4 },
              { 10238, 10, -4 },
              { -17022, 10, -4 },
              { 14678, 10, -4 },
              { -4436, 10, -4 },
              { -8993, 10, -4 },
              { 4601, 10, -4 },
              { -14964, 10, -4 },
              { 1437, 10, -4 },
              { 1447, 10, -4 },
              { 31585, 10, -4 },
              { 46102, 10, -4 },
              { -18884, 10, -4 },
              { -9324, 10, -4 },
              { 3087, 10, -4 },
              { -18159, 10, -4 },
              { -3326, 10, -3 },
              { -28014, 10, -4 },
              { 17564, 10, -4 },
              { 19274, 10, -4 },
              { 16453, 10, -4 },
              { -27624, 10, -4 },
              { 16259, 10, -4 },
              { 10234, 10, -4 },
              { 24276, 10, -4 },
              { 10765, 10, -4 },
              { -25678, 10, -4 },
              { -4636, 10, -4 },
              { 11593, 10, -4 },
              { 1433, 10, -4 },
              { -19126, 10, -4 },
              { -11491, 10, -4 },
              { 48243, 10, -4 },
              { 52201, 10, -4 },
              { 48586, 10, -4 },
              { -13204, 10, -4 },
              { -29436, 10, -4 },
              { -18095, 10, -4 },
              { -2889, 10, -4 },
              { -5872, 10, -4 },
              { -19694, 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 "00E5ABC700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1265841, 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 { 51826, 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 {
                  "10369192 42 14129060348469808222",
                  "11421498 54 18260271828462330497",
                  "11578080 2 16557055899134572018",
                  "12058002 1 17098655334542504717",
                  "12166972 35 14117523163794424822",
                  "12788726 201 18411419509720155796",
                  "133893 2 16974223392520115848",
                  "13617811 41 18408597067708826653",
                  "14022347 108 18339913930833283241",
                  "15219462 58 15576411112075655581",
                  "20600515 1 18125417938385722369",
                  "20642791 178 17831579773559239338",
                  "20691752 17 18271789247207288175",
                  "20771845 35 16769853241013773022",
                  "21285901 2 17845951657596850549",
                  "21421861 104 17977961090160897163",
                  "22907989 373 18342170012635164445",
                  "23559900 14 17845649377640139164",
                  "27425 322 16878793853900002118",
                  "283562 15 18340496569207309933",
                  "3178227 256 18192735517154921235"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 64665, 10, -2 },
                  { 853, 10, -2 },
                  { 455, 10, -2 },
                  { 301, 10, -2 },
                  { 452, 10, -2 },
                  { 136, 10, -2 },
                  { 368, 10, -2 },
                  { 158, 10, -2 },
                  { -47, 10, -1 },
                  { -353, 10, -2 },
                  { 54, 10, -2 },
                  { 292, 10, -2 },
                  { -8, 10, -2 },
                  { -104, 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 { 1385165, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3527, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              36,
              55,
              20,
              47,
              42,
              65,
              78,
              70,
              75,
              10,
              74,
              71,
              49,
              5,
              61,
              62,
              45,
              59,
              40,
              69,
              39,
              68,
              56,
              50,
              31,
              2,
              32,
              57,
              72,
              28,
              34,
              24,
              44,
              66,
              77,
              60,
              19,
              26,
              22,
              76,
              43,
              11,
              73,
              14,
              25,
              54,
              3,
              27,
              15,
              46,
              48,
              33,
              63,
              38,
              30,
              18,
              23,
              52,
              17,
              4,
              16,
              58,
              29,
              9,
              64,
              51,
              21,
              6,
              53,
              79,
              41,
              67,
              8,
              37,
              12,
              13,
              35,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 -0.26",
          "10 -0.57",
          "11 -0.36",
          "12 -0.49",
          "13 -0.8",
          "14 -0.05",
          "15 -0.05",
          "16 0.65",
          "17 0.46",
          "18 0.14",
          "19 -0.14",
          "2 -0.43",
          "20 0.1",
          "21 0.57",
          "22 0.28",
          "23 0.08",
          "24 -0.15",
          "25 0.06",
          "26 0.66",
          "27 -0.14",
          "28 -0.15",
          "29 0.7",
          "3 -0.43",
          "30 0.06",
          "31 0.78",
          "32 0.66",
          "33 0.06",
          "34 0.28",
          "35 0.28",
          "36 0.1",
          "37 0.1",
          "4 -0.57",
          "43 0.15",
          "47 0.15",
          "5 -0.23",
          "52 0.37",
          "53 0.37",
          "6 -0.57",
          "7 -0.56",
          "8 -0.56",
          "9 -0.57"
        }
      },
      {
        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 { 118, 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 {
          "10",
          "1 10 acceptor",
          "1 13 donor",
          "1 4 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "6 1 12 16 18 19 20 rings",
          "6 19 20 23 24 27 28 rings",
          "7 1 11 12 14 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 4,
      atom-chiral-def 0,
      atom-chiral-undef 4,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}