PC-Compounds ::= {
  {
    id {
      id cid 644417
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        11,
        15,
        13,
        23,
        22,
        26,
        18,
        9,
        10,
        11,
        11,
        12,
        10,
        17,
        18,
        19,
        37,
        13,
        28,
        29,
        12,
        14,
        30,
        31,
        16,
        32,
        18,
        33,
        34,
        17,
        35,
        36,
        20,
        21,
        24,
        38,
        25,
        39,
        24,
        25,
        40,
        41,
        42,
        43,
        44,
        27,
        45,
        46,
        47,
        48,
        49
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -27866, 10, -4 },
              { -23772, 10, -4 },
              { 5402, 10, -3 },
              { 701, 10, -4 },
              { -31347, 10, -4 },
              { -1925, 10, -3 },
              { -31136, 10, -4 },
              { 7534, 10, -4 },
              { -39276, 10, -4 },
              { -2791, 10, -3 },
              { -25921, 10, -4 },
              { -20396, 10, -4 },
              { -30762, 10, -4 },
              { -1544, 10, -3 },
              { -1249, 10, -3 },
              { -18458, 10, -4 },
              { -26117, 10, -4 },
              { -743, 10, -4 },
              { 19364, 10, -4 },
              { 23865, 10, -4 },
              { 26515, 10, -4 },
              { 42665, 10, -4 },
              { -15771, 10, -4 },
              { 35515, 10, -4 },
              { 38164, 10, -4 },
              { 54805, 10, -4 },
              { 63507, 10, -4 },
              { -45375, 10, -4 },
              { -46228, 10, -4 },
              { -37267, 10, -4 },
              { -23557, 10, -4 },
              { -949, 10, -3 },
              { -12218, 10, -4 },
              { -1219, 10, -3 },
              { -14881, 10, -4 },
              { -28534, 10, -4 },
              { 4963, 10, -4 },
              { 18904, 10, -4 },
              { 23111, 10, -4 },
              { -22007, 10, -4 },
              { -8224, 10, -4 },
              { -10669, 10, -4 },
              { 38827, 10, -4 },
              { 43688, 10, -4 },
              { 59196, 10, -4 },
              { 44948, 10, -4 },
              { 64418, 10, -4 },
              { 59314, 10, -4 },
              { 73519, 10, -4 }
            },
            y {
              { -27079, 10, -4 },
              { 13361, 10, -4 },
              { 7618, 10, -4 },
              { -27332, 10, -4 },
              { -96, 10, -4 },
              { -7225, 10, -4 },
              { 2381, 10, -3 },
              { -21768, 10, -4 },
              { -218, 10, -4 },
              { 11091, 10, -4 },
              { -10829, 10, -4 },
              { 6457, 10, -4 },
              { 981, 10, -4 },
              { 15909, 10, -4 },
              { -34722, 10, -4 },
              { 29306, 10, -4 },
              { 32558, 10, -4 },
              { -27501, 10, -4 },
              { -14307, 10, -4 },
              { -12016, 10, -4 },
              { -9235, 10, -4 },
              { 417, 10, -4 },
              { 14935, 10, -4 },
              { -4654, 10, -4 },
              { -1872, 10, -4 },
              { 15119, 10, -4 },
              { 27293, 10, -4 },
              { -9297, 10, -4 },
              { 8242, 10, -4 },
              { 555, 10, -4 },
              { -7263, 10, -4 },
              { 12991, 10, -4 },
              { -34572, 10, -4 },
              { -45185, 10, -4 },
              { 37063, 10, -4 },
              { 4296, 10, -3 },
              { -22895, 10, -4 },
              { -15648, 10, -4 },
              { -10938, 10, -4 },
              { 14848, 10, -4 },
              { 703, 10, -3 },
              { 24585, 10, -4 },
              { -3325, 10, -4 },
              { 2063, 10, -4 },
              { 885, 10, -3 },
              { 18692, 10, -4 },
              { 33235, 10, -4 },
              { 33596, 10, -4 },
              { 24311, 10, -4 }
            },
            z {
              { 718, 10, -4 },
              { 26196, 10, -4 },
              { 71, 10, -4 },
              { 13259, 10, -4 },
              { 1644, 10, -4 },
              { -15657, 10, -4 },
              { -2527, 10, -4 },
              { -8518, 10, -4 },
              { 13741, 10, -4 },
              { -5406, 10, -4 },
              { -4897, 10, -4 },
              { -16117, 10, -4 },
              { 26309, 10, -4 },
              { -25188, 10, -4 },
              { -5182, 10, -4 },
              { -22735, 10, -4 },
              { -11583, 10, -4 },
              { 1062, 10, -4 },
              { -6335, 10, -4 },
              { 6668, 10, -4 },
              { -17185, 10, -4 },
              { -203, 10, -3 },
              { 37833, 10, -4 },
              { 882, 10, -3 },
              { -15034, 10, -4 },
              { 12184, 10, -4 },
              { 9889, 10, -4 },
              { 13954, 10, -4 },
              { 13111, 10, -4 },
              { 3512, 10, -3 },
              { 26872, 10, -4 },
              { -33771, 10, -4 },
              { -16115, 10, -4 },
              { -1982, 10, -4 },
              { -29423, 10, -4 },
              { -9561, 10, -4 },
              { -18298, 10, -4 },
              { 15558, 10, -4 },
              { -27367, 10, -4 },
              { 46824, 10, -4 },
              { 38393, 10, -4 },
              { 37217, 10, -4 },
              { 19078, 10, -4 },
              { -23523, 10, -4 },
              { 20022, 10, -4 },
              { 15422, 10, -4 },
              { 19024, 10, -4 },
              { 1974, 10, -4 },
              { 6607, 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 "0009D54100000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 671968, 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 { 45802, 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 17415567768769889772",
                  "10675989 125 17326867609783096164",
                  "11595378 159 17896020179026239970",
                  "12156800 1 16817073820978525407",
                  "13615921 28 17274255179181463616",
                  "13994607 96 17489591185869901153",
                  "14142880 1 18409452509715609799",
                  "14279260 333 17273433686120383214",
                  "14468879 13 17970349205152341757",
                  "15664445 248 14399771046240666769",
                  "17974551 9 16808129091759380050",
                  "21049683 118 16520187840401654573",
                  "21860390 5 15394035986249982249",
                  "22956985 138 16022538419208684690",
                  "25019877 29 17415296184423251023",
                  "3117164 225 17899104193631981930",
                  "376196 1 17320117742317024085",
                  "3797600 57 16085644575108781022",
                  "392239 28 18115865377195114020",
                  "445580 44 17531235210336554660",
                  "469060 322 18042414684550038483",
                  "57527585 21 17203604882706822256",
                  "7288768 16 18272100395580570514",
                  "9981440 41 17895741903573402135"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52196, 10, -2 },
                  { 1024, 10, -2 },
                  { 394, 10, -2 },
                  { 286, 10, -2 },
                  { 1946, 10, -2 },
                  { 21, 10, -2 },
                  { -216, 10, -2 },
                  { -663, 10, -2 },
                  { -327, 10, -2 },
                  { -196, 10, -2 },
                  { 97, 10, -2 },
                  { -233, 10, -2 },
                  { -205, 10, -2 },
                  { 169, 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 { 1093823, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 298, 10, 0 }
              }
            }
          }
        },
        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 {
              3,
              34,
              10,
              102,
              70,
              45,
              111,
              51,
              27,
              109,
              7,
              40,
              66,
              110,
              113,
              104,
              44,
              49,
              29,
              63,
              89,
              55,
              67,
              17,
              80,
              24,
              22,
              37,
              52,
              57,
              46,
              94,
              93,
              28,
              86,
              58,
              56,
              78,
              50,
              1,
              75,
              76,
              64,
              41,
              8,
              98,
              59,
              38,
              81,
              4,
              84,
              79,
              68,
              62,
              83,
              60,
              25,
              85,
              47,
              92,
              99,
              54,
              103,
              97,
              23,
              16,
              36,
              107,
              48,
              73,
              61,
              95,
              69,
              30,
              96,
              82,
              88,
              20,
              108,
              39,
              74,
              13,
              90,
              9,
              100,
              106,
              65,
              31,
              2,
              105,
              5,
              77,
              26,
              15,
              35,
              71,
              32,
              53,
              21,
              112,
              101,
              14,
              91,
              12,
              33,
              11,
              87,
              18,
              42,
              6,
              43,
              72,
              19
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.29",
          "10 0.11",
          "11 0.24",
          "12 0.23",
          "13 0.28",
          "14 -0.15",
          "15 0.29",
          "16 -0.15",
          "17 0.16",
          "18 0.57",
          "19 0.12",
          "2 -0.56",
          "20 -0.15",
          "21 -0.15",
          "22 0.08",
          "23 0.28",
          "24 -0.15",
          "25 -0.15",
          "26 0.28",
          "3 -0.36",
          "32 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.37",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "43 0.15",
          "44 0.15",
          "5 0.05",
          "6 -0.57",
          "7 -0.57",
          "8 -0.55",
          "9 0.26"
        }
      },
      {
        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 { 1, 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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "3 5 6 11 cation",
          "5 5 6 10 11 12 rings",
          "6 19 20 21 22 24 25 rings",
          "6 7 10 12 14 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}