PC-Compounds ::= {
  {
    id {
      id cid 5363741
    },
    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
      },
      element {
        o,
        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,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14
      },
      aid2 {
        13,
        3,
        4,
        8,
        9,
        6,
        10,
        15,
        5,
        16,
        17,
        7,
        18,
        19,
        7,
        11,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        12,
        28,
        29,
        30,
        13,
        31,
        14,
        32,
        33,
        34
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 2,
        top 6,
        bottom 10,
        below 15,
        parity any,
        type tetrahedral
      },
      planar {
        left 10,
        ltop 3,
        lbottom 28,
        right 12,
        rtop 31,
        rbottom 13,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 33363, 10, -4 },
              { -13866, 10, -4 },
              { -4837, 10, -4 },
              { -19711, 10, -4 },
              { -26983, 10, -4 },
              { -12214, 10, -4 },
              { -18319, 10, -4 },
              { -254, 10, -2 },
              { -5939, 10, -4 },
              { 8472, 10, -4 },
              { -13519, 10, -4 },
              { 20208, 10, -4 },
              { 33025, 10, -4 },
              { 45719, 10, -4 },
              { -2836, 10, -4 },
              { -2666, 10, -3 },
              { -11667, 10, -4 },
              { -36242, 10, -4 },
              { -30008, 10, -4 },
              { -24401, 10, -4 },
              { -10292, 10, -4 },
              { -31546, 10, -4 },
              { -32052, 10, -4 },
              { -2148, 10, -3 },
              { 1882, 10, -4 },
              { -1184, 10, -4 },
              { -12533, 10, -4 },
              { 8313, 10, -4 },
              { -9211, 10, -4 },
              { -18913, 10, -4 },
              { 20707, 10, -4 },
              { 52358, 10, -4 },
              { 50558, 10, -4 },
              { 43738, 10, -4 }
            },
            y {
              { -1309, 10, -4 },
              { 1154, 10, -3 },
              { -66, 10, -3 },
              { 966, 10, -3 },
              { -3691, 10, -4 },
              { -13758, 10, -4 },
              { -15626, 10, -4 },
              { 12928, 10, -4 },
              { 24791, 10, -4 },
              { -886, 10, -4 },
              { -23018, 10, -4 },
              { -98, 10, -4 },
              { -401, 10, -4 },
              { 529, 10, -4 },
              { 263, 10, -4 },
              { 17828, 10, -4 },
              { 1031, 10, -3 },
              { -3732, 10, -4 },
              { -4741, 10, -4 },
              { -24741, 10, -4 },
              { -16921, 10, -4 },
              { 3904, 10, -4 },
              { 21219, 10, -4 },
              { 14963, 10, -4 },
              { 25121, 10, -4 },
              { 26256, 10, -4 },
              { 33362, 10, -4 },
              { -1684, 10, -4 },
              { -21567, 10, -4 },
              { -32265, 10, -4 },
              { 754, 10, -4 },
              { -7688, 10, -4 },
              { 10121, 10, -4 },
              { -239, 10, -4 }
            },
            z {
              { 14267, 10, -4 },
              { -2305, 10, -4 },
              { -6197, 10, -4 },
              { 11946, 10, -4 },
              { 13789, 10, -4 },
              { -3856, 10, -4 },
              { 9819, 10, -4 },
              { -1255, 10, -3 },
              { -2696, 10, -4 },
              { 85, 10, -3 },
              { -13484, 10, -4 },
              { -5555, 10, -4 },
              { 2014, 10, -4 },
              { -604, 10, -3 },
              { -16982, 10, -4 },
              { 14273, 10, -4 },
              { 19387, 10, -4 },
              { 7916, 10, -4 },
              { 24276, 10, -4 },
              { 10256, 10, -4 },
              { 1718, 10, -3 },
              { -13242, 10, -4 },
              { -9872, 10, -4 },
              { -22583, 10, -4 },
              { 4963, 10, -4 },
              { -12459, 10, -4 },
              { -896, 10, -4 },
              { 11694, 10, -4 },
              { -23333, 10, -4 },
              { -11727, 10, -4 },
              { -16352, 10, -4 },
              { -3217, 10, -4 },
              { -4023, 10, -4 },
              { -16764, 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 "0051D81D0000000D"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 276681, 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 { 15223, 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 {
                  "10989021 7 18123187067625617869",
                  "12186901 62 18189354397806761518",
                  "12423570 1 13431266727098800069",
                  "12932764 1 18412259550005383514",
                  "13024252 1 16805323301499449235",
                  "13764800 53 18338238167606670128",
                  "14817 1 17461755868208091931",
                  "15309172 13 18272097049763739638",
                  "15534591 1 11531576221772990695",
                  "15669948 3 18408035213267159630",
                  "16945 1 18042424481480748653",
                  "200 152 16660646310047235130",
                  "20325693 3 18340782476621483734",
                  "20645464 45 17561095686862283902",
                  "20653085 51 14692297205072820945",
                  "20871998 184 18411426102484158943",
                  "21524375 3 17903059045839670949",
                  "220403 375 17830729859729201829",
                  "22112679 90 18125174967521476453",
                  "2306618 200 18201997703251971768",
                  "23402539 116 18131342008314884301",
                  "23419403 2 16840751889913668127",
                  "2748010 2 18123767356499098495",
                  "4175511 318 18040715831467998181",
                  "5706482 22 18263634074605469659",
                  "6333449 129 18273213092826204614",
                  "81228 2 18128812121821694222"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 28224, 10, -2 },
                  { 581, 10, -2 },
                  { 206, 10, -2 },
                  { 137, 10, -2 },
                  { 899, 10, -2 },
                  { 8, 10, -2 },
                  { 16, 10, -2 },
                  { -1, 10, -2 },
                  { 72, 10, -2 },
                  { -179, 10, -2 },
                  { -61, 10, -2 },
                  { -64, 10, -2 },
                  { -22, 10, -2 },
                  { 11, 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 { 560151, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1672, 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 {
              13,
              30,
              14,
              2,
              26,
              21,
              29,
              1,
              16,
              31,
              25,
              24,
              11,
              22,
              6,
              3,
              19,
              28,
              5,
              27,
              12,
              8,
              4,
              17,
              23,
              20,
              9,
              10,
              7,
              18,
              15
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "13",
          "1 -0.57",
          "10 -0.29",
          "11 -0.3",
          "12 -0.14",
          "13 0.49",
          "14 0.06",
          "28 0.15",
          "29 0.15",
          "3 0.28",
          "30 0.15",
          "31 0.15",
          "6 -0.28",
          "7 0.14"
        }
      },
      {
        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 { 3, 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 {
          "3",
          "1 1 acceptor",
          "3 2 8 9 hydrophobe",
          "6 2 3 4 5 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}