PC-Compounds ::= {
  {
    id {
      id cid 25223
    },
    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
      },
      element {
        cl,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12
      },
      aid2 {
        8,
        3,
        21,
        22,
        4,
        5,
        6,
        7,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        8,
        9,
        10,
        11,
        23,
        12,
        24,
        12,
        25,
        26
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -3941, 10, -4 },
              { 3423, 10, -3 },
              { 21195, 10, -4 },
              { 10116, 10, -4 },
              { 20591, 10, -4 },
              { 20849, 10, -4 },
              { -4152, 10, -4 },
              { -11096, 10, -4 },
              { -10044, 10, -4 },
              { -24249, 10, -4 },
              { -23198, 10, -4 },
              { -30301, 10, -4 },
              { 11548, 10, -4 },
              { 11533, 10, -4 },
              { 11602, 10, -4 },
              { 29165, 10, -4 },
              { 20626, 10, -4 },
              { 1166, 10, -3 },
              { 29094, 10, -4 },
              { 22072, 10, -4 },
              { 41785, 10, -4 },
              { 35114, 10, -4 },
              { -4652, 10, -4 },
              { -29921, 10, -4 },
              { -27912, 10, -4 },
              { -40542, 10, -4 }
            },
            y {
              { -25512, 10, -4 },
              { 1387, 10, -4 },
              { 1842, 10, -4 },
              { 805, 10, -4 },
              { 15096, 10, -4 },
              { -9925, 10, -4 },
              { 1595, 10, -4 },
              { -9828, 10, -4 },
              { 14131, 10, -4 },
              { -8698, 10, -4 },
              { 15259, 10, -4 },
              { 3847, 10, -4 },
              { 891, 10, -3 },
              { -8272, 10, -4 },
              { 15719, 10, -4 },
              { 16196, 10, -4 },
              { 23707, 10, -4 },
              { -10038, 10, -4 },
              { -9179, 10, -4 },
              { -19536, 10, -4 },
              { 228, 10, -3 },
              { 9363, 10, -4 },
              { 23108, 10, -4 },
              { -17494, 10, -4 },
              { 25025, 10, -4 },
              { 4728, 10, -4 }
            },
            z {
              { -2078, 10, -4 },
              { -5878, 10, -4 },
              { 977, 10, -4 },
              { -9834, 10, -4 },
              { 8692, 10, -4 },
              { 10826, 10, -4 },
              { -4908, 10, -4 },
              { -1244, 10, -4 },
              { -4179, 10, -4 },
              { 326, 10, -3 },
              { 324, 10, -4 },
              { 4042, 10, -4 },
              { -17149, 10, -4 },
              { -1585, 10, -3 },
              { 14918, 10, -4 },
              { 15447, 10, -4 },
              { 1909, 10, -4 },
              { 16765, 10, -4 },
              { 18037, 10, -4 },
              { 5732, 10, -4 },
              { 909, 10, -4 },
              { -12168, 10, -4 },
              { -7066, 10, -4 },
              { 6198, 10, -4 },
              { 929, 10, -4 },
              { 7548, 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 "0000628700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 255445, 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 { 20297, 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 {
                  "10857977 72 18408887373338614977",
                  "12932764 1 18409163316065067496",
                  "13024252 1 14490186116206498381",
                  "14325111 11 18409731724927190381",
                  "14648413 74 17988082309079027312",
                  "15076042 46 18263358105586895880",
                  "15775835 57 18335707113161223216",
                  "16945 1 18336819896211504878",
                  "19422 9 17894918408124307730",
                  "20510252 161 18272376381879116417",
                  "20645464 45 18130783481924615272",
                  "20653085 51 14692573225636225171",
                  "20871998 184 18270127953567461031",
                  "22445834 79 18040992912666732698",
                  "23388829 49 16832051608605129191",
                  "23463225 33 18115867404092649386",
                  "23552423 10 18042969972091587485",
                  "23559900 14 18272657827735002750",
                  "2748010 2 17974582290759748013",
                  "369184 2 18411411821902554833",
                  "5084963 1 17775565342512506499",
                  "53812653 166 18269844133585838961",
                  "54338 74 18122329435977103311",
                  "7364860 26 17982173318706006783",
                  "81228 2 18051966210653339275"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 24384, 10, -2 },
                  { 449, 10, -2 },
                  { 202, 10, -2 },
                  { 94, 10, -2 },
                  { 93, 10, -2 },
                  { 85, 10, -2 },
                  { -5, 10, -2 },
                  { -98, 10, -2 },
                  { -61, 10, -2 },
                  { -48, 10, -2 },
                  { -8, 10, -2 },
                  { 39, 10, -2 },
                  { -1, 10, -2 },
                  { 4, 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 { 488359, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1442, 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,
              5,
              3,
              2,
              4,
              6
            }
          }
        }
      }
    },
    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 -0.18",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "2 -0.99",
          "21 0.36",
          "22 0.36",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "3 0.27",
          "4 0.14",
          "7 -0.14",
          "8 0.18",
          "9 -0.15"
        }
      },
      {
        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 { 2, 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 {
          "4",
          "1 2 cation",
          "1 2 donor",
          "3 3 5 6 hydrophobe",
          "6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}