PC-Compounds ::= {
  {
    id {
      id cid 58618371
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 13,
          value 2
        },
        {
          aid 14,
          value 2
        },
        {
          aid 15,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8
      },
      aid2 {
        9,
        18,
        10,
        19,
        9,
        10,
        7,
        16,
        17,
        7,
        8,
        9,
        11,
        10,
        12,
        13,
        14,
        15
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 8,
        bottom 9,
        below 11,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 5,
        top 6,
        bottom 10,
        below 12,
        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
        },
        conformers {
          {
            x {
              { -24213, 10, -4 },
              { 803, 10, -3 },
              { -17729, 10, -4 },
              { 21306, 10, -4 },
              { 17721, 10, -4 },
              { -5706, 10, -4 },
              { 7017, 10, -4 },
              { -3043, 10, -4 },
              { -16353, 10, -4 },
              { 12971, 10, -4 },
              { -9851, 10, -4 },
              { 464, 10, -3 },
              { 847, 10, -4 },
              { 4075, 10, -4 },
              { -12325, 10, -4 },
              { 25418, 10, -4 },
              { 1434, 10, -3 },
              { -30972, 10, -4 },
              { 11916, 10, -4 }
            },
            y {
              { 1421, 10, -4 },
              { 19193, 10, -4 },
              { 8586, 10, -4 },
              { 6458, 10, -4 },
              { -14416, 10, -4 },
              { -994, 10, -3 },
              { -4491, 10, -4 },
              { -15035, 10, -4 },
              { 93, 10, -3 },
              { 7294, 10, -4 },
              { -18267, 10, -4 },
              { -1208, 10, -4 },
              { -7232, 10, -4 },
              { -23351, 10, -4 },
              { -18718, 10, -4 },
              { -10769, 10, -4 },
              { -22704, 10, -4 },
              { 8502, 10, -4 },
              { 26763, 10, -4 }
            },
            z {
              { -10852, 10, -4 },
              { -4436, 10, -4 },
              { 9672, 10, -4 },
              { 8842, 10, -4 },
              { -8402, 10, -4 },
              { -739, 10, -4 },
              { -7664, 10, -4 },
              { 13441, 10, -4 },
              { 22, 10, -3 },
              { -82, 10, -4 },
              { -6566, 10, -4 },
              { -17855, 10, -4 },
              { 20064, 10, -4 },
              { 13419, 10, -4 },
              { 17969, 10, -4 },
              { -14006, 10, -4 },
              { -13278, 10, -4 },
              { -10222, 10, -4 },
              { 445, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "037E720300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 11915, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 45789, 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 {
                  "12423570 1 13808081821226609602",
                  "12897270 3 17417521527316363453",
                  "137420 1 12657067179093636350",
                  "14128692 85 16988560160884060606",
                  "16945 1 18201433713779255980",
                  "21040471 1 18342747359191574828",
                  "21922407 69 15649875290617211092",
                  "23235685 24 18339652246802362097",
                  "241688 4 18196097637831509032",
                  "24536 1 18267318683903856105",
                  "5084963 1 18336256959259049481"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 17734, 10, -2 },
                  { 263, 10, -2 },
                  { 161, 10, -2 },
                  { 116, 10, -2 },
                  { 43, 10, -2 },
                  { 0, 10, 0 },
                  { 11, 10, -2 },
                  { -52, 10, -2 },
                  { -18, 10, -2 },
                  { -4, 10, -1 },
                  { 15, 10, -2 },
                  { 1, 10, -1 },
                  { 23, 10, -2 },
                  { 32, 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 { 342483, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1061, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              8,
              2,
              13,
              12,
              10,
              6,
              9,
              7,
              5,
              11,
              4,
              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 {
          "13",
          "1 -0.65",
          "10 0.66",
          "16 0.36",
          "17 0.36",
          "18 0.5",
          "19 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.57",
          "5 -0.99",
          "6 0.06",
          "7 0.33",
          "9 0.66"
        }
      },
      {
        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 { 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "1 8 hydrophobe",
          "3 1 3 9 anion",
          "3 2 4 10 anion"
        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 3,
      covalent-unit 1,
      tautomers 1
    }
  }
}