PC-Compounds ::= {
  {
    id {
      id cid 24892673
    },
    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
      },
      element {
        s,
        s,
        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,
        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,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        21,
        21,
        21,
        21,
        22,
        22,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31
      },
      aid2 {
        15,
        18,
        7,
        8,
        22,
        24,
        19,
        25,
        19,
        20,
        23,
        14,
        16,
        19,
        18,
        23,
        38,
        20,
        43,
        44,
        13,
        15,
        17,
        14,
        32,
        33,
        34,
        35,
        16,
        36,
        37,
        18,
        20,
        22,
        23,
        39,
        40,
        41,
        42,
        26,
        27,
        30,
        45,
        46,
        28,
        47,
        29,
        48,
        31,
        49,
        31,
        50,
        51,
        52,
        53,
        54
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { 15021, 10, -4 },
              { -54995, 10, -4 },
              { 64319, 10, -4 },
              { 77926, 10, -4 },
              { 17364, 10, -4 },
              { -12885, 10, -4 },
              { -57329, 10, -4 },
              { -55418, 10, -4 },
              { 5556, 10, -3 },
              { -3537, 10, -4 },
              { 18725, 10, -4 },
              { 33087, 10, -4 },
              { 46709, 10, -4 },
              { 56821, 10, -4 },
              { 3141, 10, -3 },
              { 42421, 10, -4 },
              { 20595, 10, -4 },
              { 9951, 10, -4 },
              { 66865, 10, -4 },
              { 18872, 10, -4 },
              { -27783, 10, -4 },
              { -39419, 10, -4 },
              { -14139, 10, -4 },
              { -66776, 10, -4 },
              { 75397, 10, -4 },
              { -70644, 10, -4 },
              { -72191, 10, -4 },
              { -79928, 10, -4 },
              { -81475, 10, -4 },
              { 70819, 10, -4 },
              { -85343, 10, -4 },
              { 46682, 10, -4 },
              { 49694, 10, -4 },
              { 55062, 10, -4 },
              { 66976, 10, -4 },
              { 41435, 10, -4 },
              { 42167, 10, -4 },
              { -6225, 10, -4 },
              { -27836, 10, -4 },
              { -28808, 10, -4 },
              { -39615, 10, -4 },
              { -38485, 10, -4 },
              { 19853, 10, -4 },
              { 17478, 10, -4 },
              { 83404, 10, -4 },
              { 79092, 10, -4 },
              { -66498, 10, -4 },
              { -69262, 10, -4 },
              { -82928, 10, -4 },
              { -85679, 10, -4 },
              { 62678, 10, -4 },
              { 6692, 10, -3 },
              { 79053, 10, -4 },
              { -92565, 10, -4 }
            },
            y {
              { -5551, 10, -4 },
              { 7825, 10, -4 },
              { -24654, 10, -4 },
              { -6279, 10, -4 },
              { 41625, 10, -4 },
              { -8887, 10, -4 },
              { 17231, 10, -4 },
              { 12297, 10, -4 },
              { -4244, 10, -4 },
              { 12508, 10, -4 },
              { 37265, 10, -4 },
              { 1257, 10, -3 },
              { 18691, 10, -4 },
              { 9885, 10, -4 },
              { -922, 10, -4 },
              { -10706, 10, -4 },
              { 19157, 10, -4 },
              { 10467, 10, -4 },
              { -11321, 10, -4 },
              { 33188, 10, -4 },
              { 9624, 10, -4 },
              { -79, 10, -4 },
              { 3124, 10, -4 },
              { -5222, 10, -4 },
              { -32649, 10, -4 },
              { -12764, 10, -4 },
              { -7986, 10, -4 },
              { -23071, 10, -4 },
              { -18291, 10, -4 },
              { -46996, 10, -4 },
              { -25833, 10, -4 },
              { 28731, 10, -4 },
              { 19631, 10, -4 },
              { 10292, 10, -4 },
              { 13556, 10, -4 },
              { -1943, 10, -3 },
              { -14104, 10, -4 },
              { 22127, 10, -4 },
              { 14347, 10, -4 },
              { 17638, 10, -4 },
              { -4595, 10, -4 },
              { -8102, 10, -4 },
              { 30681, 10, -4 },
              { 47027, 10, -4 },
              { -32099, 10, -4 },
              { -28893, 10, -4 },
              { -10823, 10, -4 },
              { -229, 10, -3 },
              { -28956, 10, -4 },
              { -20457, 10, -4 },
              { -47681, 10, -4 },
              { -50834, 10, -4 },
              { -534, 10, -2 },
              { -33863, 10, -4 }
            },
            z {
              { -4189, 10, -4 },
              { 2489, 10, -4 },
              { 1498, 10, -4 },
              { 1484, 10, -4 },
              { -6035, 10, -4 },
              { -3066, 10, -4 },
              { -8328, 10, -4 },
              { 16301, 10, -4 },
              { -4621, 10, -4 },
              { 277, 10, -4 },
              { 16437, 10, -4 },
              { -17, 10, -2 },
              { -1168, 10, -4 },
              { -8609, 10, -4 },
              { -4144, 10, -4 },
              { -6725, 10, -4 },
              { 246, 10, -4 },
              { -849, 10, -4 },
              { -364, 10, -4 },
              { 3068, 10, -4 },
              { 1061, 10, -4 },
              { -139, 10, -4 },
              { -919, 10, -4 },
              { 619, 10, -4 },
              { 5799, 10, -4 },
              { 11697, 10, -4 },
              { -11934, 10, -4 },
              { 10222, 10, -4 },
              { -13411, 10, -4 },
              { 7338, 10, -4 },
              { -2332, 10, -4 },
              { -5549, 10, -4 },
              { 9346, 10, -4 },
              { -19433, 10, -4 },
              { -6808, 10, -4 },
              { -189, 10, -4 },
              { -17141, 10, -4 },
              { 2224, 10, -4 },
              { 10959, 10, -4 },
              { -6355, 10, -4 },
              { -10114, 10, -4 },
              { 7258, 10, -4 },
              { 24081, 10, -4 },
              { 18899, 10, -4 },
              { -1658, 10, -4 },
              { 15405, 10, -4 },
              { 21548, 10, -4 },
              { -20708, 10, -4 },
              { 18843, 10, -4 },
              { -23188, 10, -4 },
              { 14628, 10, -4 },
              { -2148, 10, -4 },
              { 10623, 10, -4 },
              { -3483, 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 "017BD50100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 638645, 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 { 50826, 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 {
                  "10049733 168 17703232793934711478",
                  "10066227 112 8358271319845848943",
                  "10066227 49 18334857208127719067",
                  "10411042 1 18338234857067937404",
                  "11386260 185 16515975843204089662",
                  "12166972 35 18272375325760825473",
                  "12539765 74 7997964704855161344",
                  "12592606 108 18409448068455610190",
                  "12645989 146 18409451410219553317",
                  "13248334 5 18265897050516000492",
                  "13782708 43 18334013887151362213",
                  "14251764 18 18343587364558180853",
                  "15198563 99 15864346892030506486",
                  "16991971 28 18337392643518916474",
                  "1754908 1 15913324693456692031",
                  "19301679 30 18128821837918491054",
                  "19841028 212 18189333473338583970",
                  "20165401 70 18337389328173701826",
                  "2026 5 18335138644381496867",
                  "20771845 140 17132397203173847262",
                  "21130935 74 18412544293040769488",
                  "21267235 1 18342463621442475524",
                  "21315763 28 18409449180714567733",
                  "23522609 53 18123786164014441453",
                  "23569943 247 18191304879600008074",
                  "23576562 1 14418992824682706215",
                  "25025965 108 18201424888672379695",
                  "3178227 256 18271814540000870423",
                  "33532 11 18408604759831820802",
                  "3711267 37 8286200586575444591",
                  "4112364 45 14188998034418765688",
                  "44880568 143 17313097575812883717",
                  "504579 68 13695583356511410399",
                  "5718773 13 18408885101100585194",
                  "6691757 9 15913313690076995325",
                  "9962374 69 18200867495909896671"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59551, 10, -2 },
                  { 2874, 10, -2 },
                  { 438, 10, -2 },
                  { 106, 10, -2 },
                  { 2691, 10, -2 },
                  { 87, 10, -2 },
                  { 14, 10, -2 },
                  { 309, 10, -1 },
                  { 28, 10, -2 },
                  { -82, 10, -1 },
                  { 124, 10, -2 },
                  { 134, 10, -2 },
                  { -4, 10, -2 },
                  { -133, 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 { 1232338, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3399, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              112,
              77,
              151,
              54,
              93,
              41,
              20,
              53,
              154,
              66,
              69,
              30,
              123,
              33,
              85,
              116,
              55,
              131,
              141,
              17,
              51,
              133,
              135,
              16,
              156,
              143,
              100,
              146,
              29,
              134,
              46,
              113,
              82,
              70,
              24,
              81,
              136,
              57,
              149,
              147,
              39,
              78,
              73,
              63,
              137,
              114,
              26,
              99,
              49,
              120,
              12,
              84,
              88,
              59,
              155,
              76,
              61,
              132,
              126,
              148,
              117,
              28,
              25,
              96,
              21,
              67,
              9,
              23,
              35,
              91,
              60,
              94,
              115,
              109,
              108,
              95,
              71,
              144,
              107,
              37,
              92,
              128,
              65,
              129,
              22,
              34,
              103,
              8,
              52,
              44,
              98,
              130,
              110,
              42,
              153,
              106,
              104,
              122,
              36,
              79,
              121,
              75,
              150,
              138,
              2,
              56,
              87,
              27,
              119,
              145,
              86,
              6,
              13,
              90,
              47,
              5,
              14,
              101,
              111,
              19,
              68,
              45,
              58,
              152,
              31,
              11,
              140,
              97,
              15,
              43,
              7,
              124,
              62,
              38,
              3,
              10,
              72,
              89,
              125,
              4,
              139,
              50,
              40,
              127,
              142,
              83,
              74,
              118,
              80,
              105,
              32,
              102,
              18,
              48,
              64
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.08",
          "10 -0.49",
          "11 -0.8",
          "12 -0.18",
          "13 0.18",
          "14 0.3",
          "15 -0.14",
          "16 0.48",
          "17 -0.09",
          "18 0.1",
          "19 0.78",
          "2 1.2",
          "20 0.72",
          "21 0.06",
          "22 0.11",
          "23 0.57",
          "24 -0.01",
          "25 0.28",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.43",
          "31 -0.15",
          "38 0.37",
          "4 -0.57",
          "43 0.37",
          "44 0.37",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "54 0.15",
          "6 -0.57",
          "7 -0.65",
          "8 -0.65",
          "9 -0.66"
        }
      },
      {
        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 { 108, 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 donor",
          "1 11 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "5 1 12 15 17 18 rings",
          "6 24 26 27 28 29 31 rings",
          "6 9 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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 7
    }
  }
}