PC-Compounds ::= {
  {
    id {
      id cid 4965702
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        26
      },
      aid2 {
        6,
        7,
        9,
        17,
        25,
        20,
        21,
        18,
        19,
        23,
        25,
        11,
        12,
        13,
        14,
        15,
        11,
        16,
        25,
        27,
        28,
        18,
        29,
        30,
        19,
        31,
        32,
        20,
        33,
        34,
        21,
        35,
        36,
        22,
        23,
        22,
        24,
        41,
        42,
        43,
        44,
        37,
        38,
        39,
        40,
        45,
        26,
        26,
        46,
        47
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 21604, 10, -4 },
              { -36939, 10, -4 },
              { 47125, 10, -4 },
              { -39747, 10, -4 },
              { -15268, 10, -4 },
              { 28394, 10, -4 },
              { 14222, 10, -4 },
              { -26207, 10, -4 },
              { 32857, 10, -4 },
              { -1994, 10, -3 },
              { -2594, 10, -3 },
              { -3421, 10, -3 },
              { -3154, 10, -3 },
              { 27137, 10, -4 },
              { 42209, 10, -4 },
              { -8409, 10, -4 },
              { 10842, 10, -4 },
              { -34437, 10, -4 },
              { -31841, 10, -4 },
              { 38576, 10, -4 },
              { 53013, 10, -4 },
              { -262, 10, -4 },
              { -5848, 10, -4 },
              { 13475, 10, -4 },
              { -23912, 10, -4 },
              { 5046, 10, -4 },
              { -1967, 10, -3 },
              { -35945, 10, -4 },
              { -44504, 10, -4 },
              { -30282, 10, -4 },
              { -25249, 10, -4 },
              { -41695, 10, -4 },
              { 2126, 10, -3 },
              { 2082, 10, -3 },
              { 46912, 10, -4 },
              { 36741, 10, -4 },
              { 44474, 10, -4 },
              { 34627, 10, -4 },
              { 59662, 10, -4 },
              { 59138, 10, -4 },
              { -24431, 10, -4 },
              { -4089, 10, -3 },
              { -36368, 10, -4 },
              { -21746, 10, -4 },
              { -199, 10, -3 },
              { 2213, 10, -3 },
              { 705, 10, -3 }
            },
            y {
              { -11103, 10, -4 },
              { 34702, 10, -4 },
              { 1266, 10, -4 },
              { -3125, 10, -3 },
              { 33511, 10, -4 },
              { -8914, 10, -4 },
              { -23449, 10, -4 },
              { -9498, 10, -4 },
              { -9032, 10, -4 },
              { 13364, 10, -4 },
              { 2755, 10, -4 },
              { -7632, 10, -4 },
              { -20712, 10, -4 },
              { -9531, 10, -4 },
              { 25, 10, -2 },
              { 11661, 10, -4 },
              { 237, 10, -3 },
              { -20578, 10, -4 },
              { -33349, 10, -4 },
              { -10076, 10, -4 },
              { 1454, 10, -4 },
              { 689, 10, -4 },
              { 23848, 10, -4 },
              { 14786, 10, -4 },
              { 26483, 10, -4 },
              { 25733, 10, -4 },
              { 145, 10, -3 },
              { 5704, 10, -4 },
              { -4878, 10, -4 },
              { 211, 10, -4 },
              { -22513, 10, -4 },
              { -18423, 10, -4 },
              { -503, 10, -4 },
              { -18378, 10, -4 },
              { 2391, 10, -4 },
              { 11889, 10, -4 },
              { -19253, 10, -4 },
              { -9865, 10, -4 },
              { 10132, 10, -4 },
              { -7543, 10, -4 },
              { -23286, 10, -4 },
              { -19392, 10, -4 },
              { -41563, 10, -4 },
              { -36496, 10, -4 },
              { -8776, 10, -4 },
              { 16097, 10, -4 },
              { 35299, 10, -4 }
            },
            z {
              { 13493, 10, -4 },
              { -1149, 10, -3 },
              { -21439, 10, -4 },
              { 5505, 10, -4 },
              { 3166, 10, -4 },
              { 2618, 10, -3 },
              { 11258, 10, -4 },
              { -689, 10, -3 },
              { 758, 10, -4 },
              { -7027, 10, -4 },
              { -14851, 10, -4 },
              { 5291, 10, -4 },
              { -14749, 10, -4 },
              { -13017, 10, -4 },
              { 2256, 10, -4 },
              { 412, 10, -4 },
              { 10627, 10, -4 },
              { 13368, 10, -4 },
              { -6201, 10, -4 },
              { -23045, 10, -4 },
              { -8417, 10, -4 },
              { 231, 10, -3 },
              { 6395, 10, -4 },
              { 16741, 10, -4 },
              { -527, 10, -3 },
              { 14638, 10, -4 },
              { -23755, 10, -4 },
              { -18198, 10, -4 },
              { 2632, 10, -4 },
              { 11831, 10, -4 },
              { -23541, 10, -4 },
              { -18237, 10, -4 },
              { -14949, 10, -4 },
              { -14238, 10, -4 },
              { 1213, 10, -3 },
              { 924, 10, -4 },
              { -21928, 10, -4 },
              { -33251, 10, -4 },
              { -7881, 10, -4 },
              { -7076, 10, -4 },
              { 16955, 10, -4 },
              { 22131, 10, -4 },
              { -11847, 10, -4 },
              { -3283, 10, -4 },
              { -2636, 10, -4 },
              { 23186, 10, -4 },
              { 19319, 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 "004BC54600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 610297, 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 { 50881, 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 {
                  "10764073 3 14326999765433791811",
                  "11640471 11 17824555075747978500",
                  "121448 382 18187091645916181218",
                  "12160290 23 18056183688318274473",
                  "12553582 1 18338226167758429467",
                  "12596599 1 17987230208879301067",
                  "12714826 92 18341898476190949577",
                  "12788726 201 18261107457436525251",
                  "13135754 10 18058754441145776337",
                  "13726171 33 18341905073535633840",
                  "14022347 108 17986383382724684768",
                  "14251757 5 18411703145392301669",
                  "14251764 30 18129959973559860766",
                  "14790565 3 17839184013289241425",
                  "14932701 244 18262532505947250868",
                  "1813 80 18198633309371957103",
                  "19319366 153 17750231401082478195",
                  "20429585 67 17915754261108790712",
                  "20645476 183 18048595924041057293",
                  "21133410 230 11016872821620160044",
                  "21591331 117 18265634228196446107",
                  "22122407 14 11968395600647488895",
                  "22182313 1 17988063582953214240",
                  "23419403 2 17468797372473893024",
                  "23557571 272 18272364248649245876",
                  "23559900 14 17986101921434105310",
                  "238078 22 18408889563576542883",
                  "4058900 60 17618513082220190625",
                  "4371632 12 13293276080477604067",
                  "445580 2 11458688527016318952",
                  "4921388 177 18270409273867125444",
                  "5283178 26 17060350633689253055",
                  "57527585 103 16191760439444188846",
                  "6287921 2 17413588698556892287",
                  "77296 10 14707764160317407232"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49848, 10, -2 },
                  { 897, 10, -2 },
                  { 402, 10, -2 },
                  { 205, 10, -2 },
                  { 659, 10, -2 },
                  { 75, 10, -2 },
                  { -8, 10, -2 },
                  { -312, 10, -2 },
                  { -392, 10, -2 },
                  { -655, 10, -2 },
                  { 8, 10, -2 },
                  { 175, 10, -2 },
                  { -36, 10, -2 },
                  { 109, 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 { 1042126, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2863, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              4,
              24,
              30,
              34,
              44,
              36,
              50,
              57,
              49,
              33,
              10,
              15,
              13,
              29,
              60,
              51,
              31,
              18,
              3,
              5,
              45,
              55,
              16,
              22,
              56,
              47,
              25,
              32,
              43,
              28,
              14,
              7,
              48,
              27,
              11,
              9,
              39,
              26,
              59,
              58,
              46,
              2,
              42,
              23,
              53,
              54,
              17,
              6,
              37,
              35,
              19,
              12,
              40,
              20,
              38,
              52,
              8,
              41,
              21
            }
          }
        }
      }
    },
    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 1.45",
          "10 -0.48",
          "11 0.57",
          "12 0.27",
          "13 0.27",
          "14 0.36",
          "15 0.36",
          "16 0.12",
          "17 -0.01",
          "18 0.28",
          "19 0.28",
          "2 -0.38",
          "20 0.28",
          "21 0.28",
          "22 -0.15",
          "23 0.08",
          "24 -0.15",
          "25 0.59",
          "26 -0.15",
          "3 -0.56",
          "4 -0.56",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.23",
          "6 -0.65",
          "7 -0.65",
          "8 -0.81",
          "9 -0.85"
        }
      },
      {
        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 { 64, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 cation",
          "5 5 10 16 23 25 rings",
          "6 16 17 22 23 24 26 rings",
          "6 3 9 14 15 20 21 rings",
          "6 4 8 12 13 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}