PC-Compounds ::= {
  {
    id {
      id cid 32778593
    },
    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 {
        br,
        s,
        s,
        f,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28
      },
      aid2 {
        29,
        5,
        6,
        8,
        14,
        20,
        29,
        18,
        12,
        10,
        33,
        12,
        15,
        34,
        11,
        12,
        30,
        13,
        31,
        32,
        16,
        17,
        18,
        19,
        20,
        35,
        36,
        21,
        37,
        22,
        38,
        24,
        25,
        39,
        27,
        23,
        40,
        23,
        41,
        42,
        26,
        43,
        26,
        44,
        45,
        28,
        46,
        29,
        47
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 8,
        top 11,
        bottom 12,
        below 30,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { -60615, 10, -4 },
              { 35855, 10, -4 },
              { -28914, 10, -4 },
              { 39018, 10, -4 },
              { 34874, 10, -4 },
              { 47412, 10, -4 },
              { -396, 10, -4 },
              { 21796, 10, -4 },
              { -75, 10, -4 },
              { 8495, 10, -4 },
              { 99, 10, -4 },
              { 2312, 10, -4 },
              { -13588, 10, -4 },
              { 34722, 10, -4 },
              { -6132, 10, -4 },
              { -24311, 10, -4 },
              { -15514, 10, -4 },
              { 36469, 10, -4 },
              { 32075, 10, -4 },
              { -21121, 10, -4 },
              { -36961, 10, -4 },
              { -28161, 10, -4 },
              { -38885, 10, -4 },
              { 35566, 10, -4 },
              { 31174, 10, -4 },
              { 3292, 10, -3 },
              { -30126, 10, -4 },
              { -43603, 10, -4 },
              { -44384, 10, -4 },
              { 9526, 10, -4 },
              { 5389, 10, -4 },
              { -1019, 10, -4 },
              { 22314, 10, -4 },
              { 2261, 10, -4 },
              { -2243, 10, -4 },
              { -2909, 10, -4 },
              { -23002, 10, -4 },
              { -723, 10, -3 },
              { 30637, 10, -4 },
              { -45313, 10, -4 },
              { -29658, 10, -4 },
              { -48732, 10, -4 },
              { 36915, 10, -4 },
              { 29097, 10, -4 },
              { 32207, 10, -4 },
              { -27229, 10, -4 },
              { -52224, 10, -4 }
            },
            y {
              { 20384, 10, -4 },
              { -14148, 10, -4 },
              { 21532, 10, -4 },
              { 1179, 10, -3 },
              { -23623, 10, -4 },
              { -14294, 10, -4 },
              { -509, 10, -4 },
              { -14979, 10, -4 },
              { 9076, 10, -4 },
              { -13373, 10, -4 },
              { -25901, 10, -4 },
              { -1077, 10, -4 },
              { -25242, 10, -4 },
              { 2137, 10, -4 },
              { 21614, 10, -4 },
              { -19858, 10, -4 },
              { -3002, 10, -3 },
              { 13285, 10, -4 },
              { 3823, 10, -4 },
              { 2104, 10, -3 },
              { -19252, 10, -4 },
              { -29413, 10, -4 },
              { -2403, 10, -3 },
              { 26119, 10, -4 },
              { 16656, 10, -4 },
              { 27803, 10, -4 },
              { 20122, 10, -4 },
              { 19819, 10, -4 },
              { 20519, 10, -4 },
              { -12014, 10, -4 },
              { -34772, 10, -4 },
              { -27599, 10, -4 },
              { -14191, 10, -4 },
              { 7736, 10, -4 },
              { 29329, 10, -4 },
              { 24206, 10, -4 },
              { -16166, 10, -4 },
              { -34212, 10, -4 },
              { -4676, 10, -4 },
              { -1507, 10, -3 },
              { -33123, 10, -4 },
              { -23548, 10, -4 },
              { 34796, 10, -4 },
              { 17972, 10, -4 },
              { 37795, 10, -4 },
              { 19668, 10, -4 },
              { 19112, 10, -4 }
            },
            z {
              { -12575, 10, -4 },
              { 1659, 10, -4 },
              { -9983, 10, -4 },
              { 16153, 10, -4 },
              { -9281, 10, -4 },
              { 1042, 10, -3 },
              { 23224, 10, -4 },
              { 11142, 10, -4 },
              { 2101, 10, -4 },
              { 4782, 10, -4 },
              { 7446, 10, -4 },
              { 11242, 10, -4 },
              { 112, 10, -3 },
              { -512, 10, -3 },
              { 5909, 10, -4 },
              { 8233, 10, -4 },
              { -11842, 10, -4 },
              { 3079, 10, -4 },
              { -18712, 10, -4 },
              { 5256, 10, -4 },
              { 2384, 10, -4 },
              { -17692, 10, -4 },
              { -10578, 10, -4 },
              { -2312, 10, -4 },
              { -24104, 10, -4 },
              { -15904, 10, -4 },
              { 15639, 10, -4 },
              { 11024, 10, -4 },
              { -2711, 10, -4 },
              { -6034, 10, -4 },
              { 371, 10, -3 },
              { 18245, 10, -4 },
              { 21369, 10, -4 },
              { -7691, 10, -4 },
              { -83, 10, -3 },
              { 1606, 10, -3 },
              { 18366, 10, -4 },
              { -17491, 10, -4 },
              { -25316, 10, -4 },
              { 7925, 10, -4 },
              { -27789, 10, -4 },
              { -15135, 10, -4 },
              { 4076, 10, -4 },
              { -34683, 10, -4 },
              { -20099, 10, -4 },
              { 26059, 10, -4 },
              { 17539, 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 "01F4296100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 386361, 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 { 45689, 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 {
                  "11578080 2 17774429598672588752",
                  "12553582 1 17980209899843978842",
                  "12788726 201 18123195863687257781",
                  "13583140 156 17313957285935009513",
                  "14251757 5 18268997668752047951",
                  "14289585 56 17753331958978844189",
                  "144659 39 17846212276412545348",
                  "17492 54 18194668278012368895",
                  "17980427 23 18335968836459052298",
                  "20715895 44 18335130956346799455",
                  "20764821 26 18343579651013188537",
                  "22907989 373 18343864437852685559",
                  "23557571 272 18130790118034190200",
                  "23558518 356 18188214298843819282",
                  "23559900 14 18272377430098744382",
                  "249057 3 18336827468460621294",
                  "3052486 1 18337943584458246585",
                  "338550 245 18334295370380403708",
                  "340366 18 18265057942311373014",
                  "460360 51 18260545653685419105",
                  "469060 322 17606418785042161713",
                  "6036956 94 17178568161387989677",
                  "6287921 2 17550964593867080801",
                  "7164475 11 18339923813679716174"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5756, 10, -1 },
                  { 1057, 10, -2 },
                  { 448, 10, -2 },
                  { 19, 10, -1 },
                  { 243, 10, -2 },
                  { 13, 10, -1 },
                  { -33, 10, -2 },
                  { -521, 10, -2 },
                  { -255, 10, -2 },
                  { 255, 10, -2 },
                  { -116, 10, -2 },
                  { -35, 10, -2 },
                  { -33, 10, -2 },
                  { -172, 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 { 1185563, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3338, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              23,
              106,
              17,
              84,
              98,
              94,
              59,
              97,
              109,
              40,
              5,
              20,
              87,
              113,
              28,
              43,
              46,
              76,
              42,
              82,
              30,
              29,
              65,
              37,
              48,
              95,
              104,
              57,
              112,
              6,
              70,
              69,
              91,
              31,
              56,
              18,
              55,
              73,
              80,
              99,
              105,
              44,
              27,
              71,
              83,
              111,
              3,
              33,
              79,
              110,
              67,
              12,
              107,
              115,
              92,
              2,
              47,
              88,
              102,
              77,
              114,
              54,
              36,
              74,
              14,
              41,
              116,
              101,
              108,
              100,
              49,
              35,
              39,
              4,
              75,
              60,
              9,
              64,
              81,
              16,
              51,
              58,
              53,
              38,
              19,
              22,
              25,
              11,
              78,
              8,
              34,
              7,
              26,
              52,
              93,
              63,
              21,
              103,
              89,
              45,
              96,
              85,
              24,
              72,
              50,
              10,
              62,
              32,
              13,
              68,
              15,
              86,
              61,
              90,
              66
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "42",
          "1 -0.06",
          "10 0.42",
          "11 0.14",
          "12 0.57",
          "13 -0.14",
          "14 -0.01",
          "15 0.48",
          "16 -0.15",
          "17 -0.15",
          "18 0.19",
          "19 -0.15",
          "2 1.45",
          "20 -0.14",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.1",
          "3 -0.08",
          "33 0.42",
          "34 0.37",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.19",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.65",
          "6 -0.65",
          "7 -0.57",
          "8 -0.91",
          "9 -0.73"
        }
      },
      {
        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 { 9, 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 {
          "9",
          "1 1 hydrophobe",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "1 9 donor",
          "5 3 20 27 28 29 rings",
          "6 13 16 17 21 22 23 rings",
          "6 14 18 19 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}