PC-Compounds ::= {
  {
    id {
      id cid 60868
    },
    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
      },
      element {
        s,
        s,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18
      },
      aid2 {
        14,
        15,
        4,
        5,
        10,
        11,
        12,
        13,
        14,
        7,
        8,
        9,
        19,
        10,
        13,
        20,
        11,
        21,
        22,
        12,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        14,
        16,
        31,
        32,
        17,
        33,
        34,
        18,
        35,
        36,
        37,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        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,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 6,
        top 10,
        bottom 13,
        below 20,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 20672, 10, -4 },
              { -4978, 10, -4 },
              { -34758, 10, -4 },
              { -14557, 10, -4 },
              { 10013, 10, -4 },
              { -10958, 10, -4 },
              { -11503, 10, -4 },
              { -21591, 10, -4 },
              { -14972, 10, -4 },
              { -26097, 10, -4 },
              { -35477, 10, -4 },
              { -28778, 10, -4 },
              { -6019, 10, -4 },
              { 756, 10, -3 },
              { 31438, 10, -4 },
              { 44133, 10, -4 },
              { 41449, 10, -4 },
              { 54425, 10, -4 },
              { -1, 10, -1 },
              { -5524, 10, -4 },
              { -19436, 10, -4 },
              { -21453, 10, -4 },
              { -15279, 10, -4 },
              { -7539, 10, -4 },
              { -30834, 10, -4 },
              { -26133, 10, -4 },
              { -42063, 10, -4 },
              { -40211, 10, -4 },
              { -27948, 10, -4 },
              { -35515, 10, -4 },
              { 25807, 10, -4 },
              { 3432, 10, -3 },
              { 50066, 10, -4 },
              { 50267, 10, -4 },
              { 35273, 10, -4 },
              { 35948, 10, -4 },
              { 52309, 10, -4 },
              { 60101, 10, -4 },
              { 60722, 10, -4 }
            },
            y {
              { 635, 10, -3 },
              { 35079, 10, -4 },
              { -10163, 10, -4 },
              { 21574, 10, -4 },
              { 29119, 10, -4 },
              { -10763, 10, -4 },
              { -963, 10, -4 },
              { -7037, 10, -4 },
              { -24619, 10, -4 },
              { -113, 10, -4 },
              { -6948, 10, -4 },
              { -23599, 10, -4 },
              { 12395, 10, -4 },
              { 16525, 10, -4 },
              { 6417, 10, -4 },
              { -1876, 10, -4 },
              { -1674, 10, -3 },
              { -24638, 10, -4 },
              { -11156, 10, -4 },
              { -5245, 10, -4 },
              { 2716, 10, -4 },
              { -14333, 10, -4 },
              { -31937, 10, -4 },
              { -28156, 10, -4 },
              { 9723, 10, -4 },
              { -2098, 10, -4 },
              { -1412, 10, -3 },
              { 2852, 10, -4 },
              { -26011, 10, -4 },
              { -3117, 10, -3 },
              { 2602, 10, -4 },
              { 16742, 10, -4 },
              { 2261, 10, -4 },
              { -841, 10, -4 },
              { -20817, 10, -4 },
              { -18194, 10, -4 },
              { -35226, 10, -4 },
              { -23845, 10, -4 },
              { -20998, 10, -4 }
            },
            z {
              { -9629, 10, -4 },
              { 4323, 10, -4 },
              { -482, 10, -3 },
              { 1604, 10, -4 },
              { -289, 10, -4 },
              { 5706, 10, -4 },
              { -6312, 10, -4 },
              { 16179, 10, -4 },
              { 27, 10, -3 },
              { -11431, 10, -4 },
              { 9598, 10, -4 },
              { -6442, 10, -4 },
              { -2917, 10, -4 },
              { -3976, 10, -4 },
              { 4935, 10, -4 },
              { 3017, 10, -4 },
              { 501, 10, -4 },
              { -316, 10, -4 },
              { 10254, 10, -4 },
              { -14473, 10, -4 },
              { 20667, 10, -4 },
              { 2437, 10, -3 },
              { 8431, 10, -4 },
              { -6973, 10, -4 },
              { -10534, 10, -4 },
              { -2224, 10, -3 },
              { 14655, 10, -4 },
              { 10984, 10, -4 },
              { -17115, 10, -4 },
              { -224, 10, -3 },
              { 13526, 10, -4 },
              { 7186, 10, -4 },
              { -5237, 10, -4 },
              { 12058, 10, -4 },
              { 8589, 10, -4 },
              { -8854, 10, -4 },
              { -2107, 10, -4 },
              { 9011, 10, -4 },
              { -8497, 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 "0000EDC400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 301504, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35534, 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 {
                  "10616163 171 18266458694767065726",
                  "10618630 7 18408322194455182324",
                  "12363563 72 18410295822064134782",
                  "12507560 14 18342744065241763719",
                  "12553582 1 18339093690943057790",
                  "12633257 1 17489039188267837850",
                  "12788726 201 18267325182559055900",
                  "13533116 47 18052539060944273267",
                  "13544653 18 18335420197020059148",
                  "14866123 147 18124313805056273699",
                  "15042514 8 18266183828985556761",
                  "15352361 1 18410288117098787230",
                  "16752209 62 18260817168633047925",
                  "16945 1 18127148557055932669",
                  "20291156 8 18407759240249128018",
                  "20645477 70 17972868430624502383",
                  "23175994 123 18334012808914045733",
                  "23559900 14 18338785763685238248",
                  "23728640 28 18194967331514885736",
                  "56633871 153 18342184357847070563",
                  "7364860 26 17906448084310731416",
                  "81228 2 18269008513117526932",
                  "9709674 26 18334010627381941162"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 36319, 10, -2 },
                  { 804, 10, -2 },
                  { 363, 10, -2 },
                  { 107, 10, -2 },
                  { 1145, 10, -2 },
                  { 206, 10, -2 },
                  { 12, 10, -2 },
                  { -747, 10, -2 },
                  { 53, 10, -2 },
                  { 21, 10, -2 },
                  { 17, 10, -2 },
                  { -66, 10, -2 },
                  { -12, 10, -2 },
                  { -18, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 726698, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2171, 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,
              64,
              56,
              35,
              66,
              63,
              16,
              47,
              54,
              7,
              38,
              50,
              65,
              67,
              32,
              46,
              61,
              58,
              18,
              42,
              55,
              51,
              6,
              5,
              23,
              33,
              43,
              25,
              68,
              13,
              60,
              37,
              49,
              26,
              59,
              20,
              31,
              29,
              14,
              52,
              57,
              9,
              22,
              12,
              30,
              40,
              53,
              24,
              17,
              62,
              19,
              45,
              28,
              48,
              8,
              11,
              41,
              15,
              44,
              39,
              4,
              34,
              27,
              69,
              36,
              21,
              10,
              2,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 -0.28",
          "10 0.27",
          "11 0.27",
          "12 0.27",
          "13 0.11",
          "14 0.34",
          "15 0.23",
          "2 0.44",
          "3 -0.81",
          "4 -0.51",
          "5 -0.51",
          "7 0.18"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        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 {
          "7",
          "1 18 hydrophobe",
          "1 3 cation",
          "1 4 acceptor",
          "1 5 acceptor",
          "4 1 15 16 17 hydrophobe",
          "5 2 4 5 13 14 rings",
          "8 3 6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}