PC-Compounds ::= {
  {
    id {
      id cid 5284626
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        s,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        11
      },
      aid2 {
        8,
        16,
        9,
        10,
        14,
        7,
        11,
        8,
        10,
        9,
        11,
        10,
        17,
        18,
        8,
        9,
        12,
        13,
        15
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 3,
        top 8,
        bottom 9,
        below 12,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 1,
        top 4,
        bottom 7,
        below 13,
        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
        },
        conformers {
          {
            x {
              { -1419, 10, -4 },
              { 8487, 10, -4 },
              { -21761, 10, -4 },
              { 16239, 10, -4 },
              { -156, 10, -2 },
              { 3111, 10, -3 },
              { -7444, 10, -4 },
              { 1995, 10, -4 },
              { -4764, 10, -4 },
              { 18506, 10, -4 },
              { -25349, 10, -4 },
              { -5883, 10, -4 },
              { -148, 10, -4 },
              { 11062, 10, -4 },
              { -3577, 10, -3 },
              { 741, 10, -3 },
              { 39295, 10, -4 },
              { 32631, 10, -4 }
            },
            y {
              { -30386, 10, -4 },
              { 13593, 10, -4 },
              { -5091, 10, -4 },
              { -8789, 10, -4 },
              { 16793, 10, -4 },
              { 9221, 10, -4 },
              { -3953, 10, -4 },
              { -12822, 10, -4 },
              { 10303, 10, -4 },
              { 4012, 10, -4 },
              { 7119, 10, -4 },
              { -5049, 10, -4 },
              { -11831, 10, -4 },
              { 23343, 10, -4 },
              { 9745, 10, -4 },
              { -35668, 10, -4 },
              { 3232, 10, -4 },
              { 19187, 10, -4 }
            },
            z {
              { -522, 10, -4 },
              { -141, 10, -4 },
              { -1273, 10, -4 },
              { 1522, 10, -4 },
              { 1712, 10, -4 },
              { -1215, 10, -4 },
              { -454, 10, -3 },
              { 3592, 10, -4 },
              { -673, 10, -4 },
              { 168, 10, -4 },
              { 137, 10, -3 },
              { -15353, 10, -4 },
              { 14307, 10, -4 },
              { 1079, 10, -4 },
              { 3726, 10, -4 },
              { 8079, 10, -4 },
              { -1192, 10, -4 },
              { -2315, 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 "0050A31200000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 301184, 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 { 30618, 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 {
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                  "14325111 11 18410293601302447820",
                  "16945 1 18339079422676636872",
                  "18185500 45 18195801860745402475",
                  "193761 8 17617940231823020916",
                  "20871998 184 17984148337773333550",
                  "21040471 1 18410572915936729016",
                  "23235685 24 18409162229448982056",
                  "23552423 10 18122626050560532007",
                  "241688 4 16609414187545977203",
                  "2748010 2 18337111172335233662",
                  "5084963 1 18202845430874732649",
                  "528862 383 18188765037740792698",
                  "528886 8 18410287012759188977",
                  "7364860 26 17981603771355641078"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 20532, 10, -2 },
                  { 319, 10, -2 },
                  { 252, 10, -2 },
                  { 63, 10, -2 },
                  { 69, 10, -2 },
                  { 232, 10, -2 },
                  { 1, 10, -2 },
                  { -158, 10, -2 },
                  { -1, 10, -2 },
                  { 2, 10, -2 },
                  { -2, 10, -2 },
                  { -3, 10, -2 },
                  { 7, 10, -2 },
                  { -14, 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 { 427905, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1188, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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              4,
              2,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "16",
          "1 -0.41",
          "10 0.55",
          "11 0.6",
          "14 0.4",
          "15 0.06",
          "16 0.18",
          "17 0.4",
          "18 0.4",
          "2 -0.5",
          "3 -0.7",
          "4 -0.7",
          "5 -0.66",
          "6 -0.85",
          "7 0.31",
          "8 0.48",
          "9 0.44"
        }
      },
      {
        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 { 4, 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 {
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          "1 6 donor",
          "3 3 5 11 cation",
          "4 2 4 6 10 cation",
          "5 3 5 7 9 11 rings",
          "6 2 4 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 7
    }
  }
}