PC-Compounds ::= {
  {
    id {
      id cid 5318820
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        13,
        14,
        14,
        16,
        10,
        31,
        11,
        32,
        12,
        33,
        15,
        34,
        19,
        22,
        20,
        23,
        21,
        37,
        11,
        12,
        24,
        13,
        25,
        14,
        26,
        15,
        27,
        28,
        29,
        30,
        17,
        18,
        20,
        35,
        19,
        36,
        21,
        21,
        38,
        39,
        40,
        41,
        42,
        43
      },
      order {
        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,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 3,
        top 11,
        bottom 12,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 4,
        top 10,
        bottom 13,
        below 25,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 5,
        top 14,
        bottom 10,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 11,
        bottom 15,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 2,
        bottom 12,
        below 28,
        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
        },
        conformers {
          {
            x {
              { 13793, 10, -4 },
              { 3477, 10, -4 },
              { 51174, 10, -4 },
              { 47864, 10, -4 },
              { 27573, 10, -4 },
              { 8965, 10, -4 },
              { -37791, 10, -4 },
              { -31884, 10, -4 },
              { -47775, 10, -4 },
              { 39226, 10, -4 },
              { 37799, 10, -4 },
              { 27262, 10, -4 },
              { 24006, 10, -4 },
              { 14047, 10, -4 },
              { 21912, 10, -4 },
              { -9236, 10, -4 },
              { -14165, 10, -4 },
              { -17145, 10, -4 },
              { -30109, 10, -4 },
              { -27129, 10, -4 },
              { -35102, 10, -4 },
              { -3703, 10, -3 },
              { -2973, 10, -3 },
              { 40516, 10, -4 },
              { 39424, 10, -4 },
              { 27886, 10, -4 },
              { 22685, 10, -4 },
              { 12792, 10, -4 },
              { 22514, 10, -4 },
              { 29225, 10, -4 },
              { 58552, 10, -4 },
              { 46457, 10, -4 },
              { 27045, 10, -4 },
              { 256, 10, -3 },
              { -8118, 10, -4 },
              { -1323, 10, -3 },
              { -49676, 10, -4 },
              { -40198, 10, -4 },
              { -43757, 10, -4 },
              { -26845, 10, -4 },
              { -34415, 10, -4 },
              { -19015, 10, -4 },
              { -34272, 10, -4 }
            },
            y {
              { 599, 10, -3 },
              { -14109, 10, -4 },
              { -10585, 10, -4 },
              { 14234, 10, -4 },
              { -27848, 10, -4 },
              { 30893, 10, -4 },
              { 5838, 10, -4 },
              { -9974, 10, -4 },
              { 1997, 10, -4 },
              { -6984, 10, -4 },
              { 8225, 10, -4 },
              { -13932, 10, -4 },
              { 12591, 10, -4 },
              { -8163, 10, -4 },
              { 27615, 10, -4 },
              { -10111, 10, -4 },
              { -12082, 10, -4 },
              { -4106, 10, -4 },
              { -3, 10, -3 },
              { -8007, 10, -4 },
              { -1982, 10, -4 },
              { 20036, 10, -4 },
              { 495, 10, -4 },
              { -10398, 10, -4 },
              { 11624, 10, -4 },
              { -13145, 10, -4 },
              { 10106, 10, -4 },
              { -10666, 10, -4 },
              { 3064, 10, -3 },
              { 33365, 10, -4 },
              { -5913, 10, -4 },
              { 11333, 10, -4 },
              { -28762, 10, -4 },
              { 2567, 10, -3 },
              { -16934, 10, -4 },
              { -2598, 10, -4 },
              { -521, 10, -4 },
              { 24821, 10, -4 },
              { 23203, 10, -4 },
              { 23137, 10, -4 },
              { -2395, 10, -4 },
              { 1944, 10, -4 },
              { 984, 10, -3 }
            },
            z {
              { -2599, 10, -4 },
              { -8429, 10, -4 },
              { -6431, 10, -4 },
              { 8014, 10, -4 },
              { -2821, 10, -4 },
              { 799, 10, -3 },
              { -21542, 10, -4 },
              { 2328, 10, -3 },
              { 4007, 10, -4 },
              { 522, 10, -4 },
              { -93, 10, -4 },
              { -5981, 10, -4 },
              { 49, 10, -2 },
              { -904, 10, -4 },
              { 3288, 10, -4 },
              { -5342, 10, -4 },
              { 7519, 10, -4 },
              { -15089, 10, -4 },
              { -11944, 10, -4 },
              { 10665, 10, -4 },
              { 934, 10, -4 },
              { -22668, 10, -4 },
              { 32723, 10, -4 },
              { 10867, 10, -4 },
              { -10395, 10, -4 },
              { -16899, 10, -4 },
              { 15519, 10, -4 },
              { 9712, 10, -4 },
              { -7219, 10, -4 },
              { 9039, 10, -4 },
              { -2152, 10, -4 },
              { 17189, 10, -4 },
              { 6846, 10, -4 },
              { 2863, 10, -4 },
              { 15131, 10, -4 },
              { -25115, 10, -4 },
              { 13207, 10, -4 },
              { -13346, 10, -4 },
              { -30686, 10, -4 },
              { -25211, 10, -4 },
              { 4217, 10, -3 },
              { 34428, 10, -4 },
              { 29278, 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 "005128A400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 918437, 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 { 76189, 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 {
                  "10366900 7 17749105621250265219",
                  "11640471 11 17346330335345192091",
                  "12236239 1 17275387603348836807",
                  "12507557 5 18343301504409447899",
                  "12633257 1 18264512704581586915",
                  "13134695 92 18341892961785147174",
                  "13402501 40 18261662706123669213",
                  "13583140 156 18407760352324508503",
                  "14790565 3 17980489176615839056",
                  "15081414 286 18271809060160930660",
                  "15295992 7 18333449824822562013",
                  "15653759 3 17675923226505697510",
                  "17349148 13 17275381018916059038",
                  "17357779 13 18342172216163915844",
                  "17980427 23 16630524059718121776",
                  "1813 80 17558008147022991966",
                  "18186145 218 18272082803352262766",
                  "18219364 16 18337951306672255521",
                  "19049666 15 18040993982224475775",
                  "192875 21 16988554736451076681",
                  "20511986 3 17275101695754822393",
                  "20554085 129 16951945316484814957",
                  "20600515 1 16588298380398852268",
                  "20645477 70 18272649026598368870",
                  "21033648 29 18260821600976065485",
                  "21792961 116 18187373074170809254",
                  "221357 26 18268411474319745557",
                  "23175994 123 18338526252611818014",
                  "23402539 116 15410885254251775647",
                  "23503958 8 15936406779586062416",
                  "23557571 272 17458351805551189606",
                  "23559900 14 17386285360097776526",
                  "23598288 3 16702314425423301515",
                  "23598291 2 17346602941383501606",
                  "2838139 119 17984141462248591553",
                  "3268164 11 14692566607218248281",
                  "3472631 163 15123520185335295483",
                  "350125 39 17836928167731640982",
                  "4409770 3 15107796859752342951",
                  "474 4 18201440345551711090",
                  "57100710 210 14117504429062411085",
                  "602551 16 16515406291421651282",
                  "6049 1 18113626719622424295",
                  "633830 44 17560819700922745830",
                  "7615 1 17203326697775053115",
                  "90127 26 18113617902397444164"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 42051, 10, -2 },
                  { 954, 10, -2 },
                  { 242, 10, -2 },
                  { 211, 10, -2 },
                  { 312, 10, -2 },
                  { 139, 10, -2 },
                  { 12, 10, -1 },
                  { 86, 10, -2 },
                  { -17, 10, -2 },
                  { 152, 10, -2 },
                  { -1, 10, -2 },
                  { -34, 10, -1 },
                  { 21, 10, -2 },
                  { 271, 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 { 877887, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2372, 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,
              20,
              6,
              60,
              56,
              29,
              79,
              85,
              7,
              93,
              17,
              73,
              12,
              86,
              53,
              84,
              31,
              10,
              95,
              96,
              62,
              49,
              83,
              39,
              51,
              13,
              87,
              19,
              34,
              18,
              75,
              5,
              54,
              66,
              57,
              70,
              72,
              47,
              82,
              78,
              36,
              80,
              67,
              52,
              94,
              2,
              22,
              90,
              42,
              77,
              21,
              33,
              46,
              23,
              44,
              61,
              74,
              68,
              9,
              30,
              92,
              32,
              4,
              48,
              81,
              38,
              25,
              26,
              16,
              24,
              35,
              76,
              41,
              11,
              88,
              91,
              69,
              45,
              3,
              89,
              55,
              71,
              8,
              58,
              15,
              27,
              63,
              14,
              59,
              43,
              40,
              50,
              64,
              65,
              37,
              28
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.56",
          "10 0.28",
          "11 0.28",
          "12 0.28",
          "13 0.28",
          "14 0.56",
          "15 0.28",
          "16 0.08",
          "17 -0.15",
          "18 -0.15",
          "19 0.08",
          "2 -0.36",
          "20 0.08",
          "21 0.08",
          "22 0.28",
          "23 0.28",
          "3 -0.68",
          "31 0.4",
          "32 0.4",
          "33 0.4",
          "34 0.4",
          "35 0.15",
          "36 0.15",
          "37 0.45",
          "4 -0.68",
          "5 -0.68",
          "6 -0.68",
          "7 -0.36",
          "8 -0.36",
          "9 -0.53"
        }
      },
      {
        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 { 62, 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 {
          "15",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 donor",
          "6 1 10 11 12 13 14 rings",
          "6 16 17 18 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}