PC-Compounds ::= {
  {
    id {
      id cid 197247
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13
      },
      aid2 {
        7,
        22,
        8,
        23,
        9,
        25,
        10,
        26,
        12,
        30,
        11,
        13,
        24,
        8,
        9,
        14,
        10,
        15,
        11,
        16,
        12,
        17,
        18,
        19,
        20,
        21,
        27,
        28,
        29
      },
      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
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 8,
        bottom 9,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 7,
        bottom 10,
        below 15,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 3,
        top 7,
        bottom 11,
        below 16,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 4,
        top 12,
        bottom 8,
        below 17,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { -5023, 10, -4 },
              { 21367, 10, -4 },
              { -22085, 10, -4 },
              { 22204, 10, -4 },
              { 2366, 10, -3 },
              { -29834, 10, -4 },
              { -318, 10, -4 },
              { 10962, 10, -4 },
              { -1225, 10, -3 },
              { 17145, 10, -4 },
              { -18689, 10, -4 },
              { 28486, 10, -4 },
              { -35626, 10, -4 },
              { 3732, 10, -4 },
              { 7209, 10, -4 },
              { -9004, 10, -4 },
              { 9346, 10, -4 },
              { -22442, 10, -4 },
              { -11324, 10, -4 },
              { 36684, 10, -4 },
              { 32767, 10, -4 },
              { -10898, 10, -4 },
              { 25033, 10, -4 },
              { -2654, 10, -3 },
              { -26267, 10, -4 },
              { 25588, 10, -4 },
              { -39524, 10, -4 },
              { -28345, 10, -4 },
              { -44013, 10, -4 },
              { 16554, 10, -4 }
            },
            y {
              { -20222, 10, -4 },
              { -10739, 10, -4 },
              { -16311, 10, -4 },
              { -5619, 10, -4 },
              { 2335, 10, -3 },
              { 10658, 10, -4 },
              { -13422, 10, -4 },
              { -3657, 10, -4 },
              { -6508, 10, -4 },
              { 3845, 10, -4 },
              { 4183, 10, -4 },
              { 1331, 10, -3 },
              { 21133, 10, -4 },
              { -21252, 10, -4 },
              { 3465, 10, -4 },
              { -2092, 10, -4 },
              { 9708, 10, -4 },
              { -436, 10, -4 },
              { 11813, 10, -4 },
              { 7955, 10, -4 },
              { 18148, 10, -4 },
              { -27385, 10, -4 },
              { -17216, 10, -4 },
              { 14709, 10, -4 },
              { -19268, 10, -4 },
              { -655, 10, -4 },
              { 17081, 10, -4 },
              { 28999, 10, -4 },
              { 25742, 10, -4 },
              { 28122, 10, -4 }
            },
            z {
              { -12732, 10, -4 },
              { -1193, 10, -3 },
              { 9086, 10, -4 },
              { 16174, 10, -4 },
              { -5945, 10, -4 },
              { 3788, 10, -4 },
              { -1109, 10, -4 },
              { -5216, 10, -4 },
              { 5853, 10, -4 },
              { 6782, 10, -4 },
              { -3103, 10, -4 },
              { 2834, 10, -4 },
              { -4482, 10, -4 },
              { 5416, 10, -4 },
              { -12625, 10, -4 },
              { 15331, 10, -4 },
              { 11755, 10, -4 },
              { -12313, 10, -4 },
              { -5801, 10, -4 },
              { -2065, 10, -4 },
              { 11683, 10, -4 },
              { -9788, 10, -4 },
              { -567, 10, -3 },
              { 12546, 10, -4 },
              { 825, 10, -4 },
              { 2382, 10, -3 },
              { -13877, 10, -4 },
              { -6719, 10, -4 },
              { 828, 10, -4 },
              { -1332, 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 "0003027F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 264656, 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 { 60924, 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 {
                  "100427 49 16900738112792801523",
                  "10149128 76 18411417293633114517",
                  "12932764 1 17458344121886085231",
                  "13571099 52 17845068741027093969",
                  "13618510 140 18413109441917797317",
                  "13839132 238 18409173241797629844",
                  "14614273 12 17557982020230040262",
                  "14648413 74 18338529563952436350",
                  "15279308 100 18338526248190211268",
                  "15775835 57 18040435468819374993",
                  "15852999 172 17274240804136595046",
                  "16945 1 18189046499906389395",
                  "18186145 218 18127975205084888337",
                  "19973954 147 18410863178226707713",
                  "201361 129 17894346709486145432",
                  "20233049 118 17971481701939034404",
                  "20605781 55 18342448274891564369",
                  "20653085 51 18343304738825679311",
                  "21524375 3 18339348687483461129",
                  "21947302 44 18198060283583261453",
                  "22959321 28 18046916149309234409",
                  "230 275 18199743648627941809",
                  "2748010 2 18271539649003055903",
                  "3060560 45 17771337574628352311",
                  "6333272 397 18334856087499619713",
                  "94968 8 9078528461270939641"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 23321, 10, -2 },
                  { 509, 10, -2 },
                  { 229, 10, -2 },
                  { 114, 10, -2 },
                  { 235, 10, -2 },
                  { 55, 10, -2 },
                  { -6, 10, -2 },
                  { 362, 10, -2 },
                  { -27, 10, -2 },
                  { 44, 10, -2 },
                  { 5, 10, -1 },
                  { -44, 10, -2 },
                  { -4, 10, -1 },
                  { 34, 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 { 435101, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1457, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              16,
              53,
              55,
              50,
              31,
              15,
              51,
              48,
              37,
              33,
              2,
              12,
              41,
              10,
              47,
              19,
              52,
              45,
              23,
              6,
              25,
              40,
              17,
              44,
              46,
              26,
              13,
              34,
              4,
              11,
              28,
              9,
              54,
              43,
              8,
              32,
              39,
              36,
              38,
              7,
              29,
              18,
              42,
              30,
              3,
              35,
              49,
              22,
              21,
              20,
              5,
              27,
              14,
              24
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.68",
          "10 0.28",
          "11 0.27",
          "12 0.28",
          "13 0.27",
          "2 -0.68",
          "22 0.4",
          "23 0.4",
          "24 0.36",
          "25 0.4",
          "26 0.4",
          "3 -0.68",
          "30 0.4",
          "4 -0.68",
          "5 -0.68",
          "6 -0.9",
          "7 0.28",
          "8 0.28",
          "9 0.28"
        }
      },
      {
        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 { 6, 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 {
          "12",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor"
        }
      }
    },
    count {
      heavy-atom 13,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}