PC-Compounds ::= {
  {
    id {
      id cid 104999
    },
    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,
        40,
        41
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        19,
        19,
        19,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        17,
        21,
        18,
        22,
        20,
        23,
        20,
        9,
        10,
        24,
        14,
        16,
        8,
        9,
        11,
        10,
        13,
        16,
        15,
        12,
        14,
        19,
        25,
        26,
        17,
        27,
        20,
        18,
        28,
        29,
        18,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41
        },
        conformers {
          {
            x {
              { 37732, 10, -4 },
              { 50613, 10, -4 },
              { -46029, 10, -4 },
              { -47255, 10, -4 },
              { 6255, 10, -4 },
              { -29998, 10, -4 },
              { -5027, 10, -4 },
              { 8981, 10, -4 },
              { -6388, 10, -4 },
              { 15757, 10, -4 },
              { -16661, 10, -4 },
              { -16453, 10, -4 },
              { 16536, 10, -4 },
              { -28723, 10, -4 },
              { 29721, 10, -4 },
              { -1881, 10, -3 },
              { 30508, 10, -4 },
              { 36981, 10, -4 },
              { -16093, 10, -4 },
              { -41398, 10, -4 },
              { 41394, 10, -4 },
              { 56825, 10, -4 },
              { -58468, 10, -4 },
              { 8304, 10, -4 },
              { -25192, 10, -4 },
              { -8044, 10, -4 },
              { 11852, 10, -4 },
              { 34715, 10, -4 },
              { -20117, 10, -4 },
              { -7167, 10, -4 },
              { -15938, 10, -4 },
              { -24847, 10, -4 },
              { 47629, 10, -4 },
              { 47152, 10, -4 },
              { 32471, 10, -4 },
              { 53723, 10, -4 },
              { 54376, 10, -4 },
              { 67656, 10, -4 },
              { -57603, 10, -4 },
              { -60817, 10, -4 },
              { -66457, 10, -4 }
            },
            y {
              { -20348, 10, -4 },
              { 3948, 10, -4 },
              { -3973, 10, -4 },
              { -804, 10, -3 },
              { 24034, 10, -4 },
              { 1724, 10, -3 },
              { 4942, 10, -4 },
              { 2106, 10, -4 },
              { 18688, 10, -4 },
              { 14209, 10, -4 },
              { -287, 10, -3 },
              { -17668, 10, -4 },
              { -9676, 10, -4 },
              { 3905, 10, -4 },
              { 15134, 10, -4 },
              { 24806, 10, -4 },
              { -8907, 10, -4 },
              { 3326, 10, -4 },
              { -25312, 10, -4 },
              { -3241, 10, -4 },
              { -27508, 10, -4 },
              { 5979, 10, -4 },
              { -10775, 10, -4 },
              { 33844, 10, -4 },
              { -20957, 10, -4 },
              { -206, 10, -2 },
              { -1939, 10, -3 },
              { 24692, 10, -4 },
              { 35444, 10, -4 },
              { -22775, 10, -4 },
              { -36091, 10, -4 },
              { -23097, 10, -4 },
              { -21301, 10, -4 },
              { -36308, 10, -4 },
              { -30836, 10, -4 },
              { 15553, 10, -4 },
              { -2193, 10, -4 },
              { 6163, 10, -4 },
              { -2121, 10, -3 },
              { -10519, 10, -4 },
              { -5711, 10, -4 }
            },
            z {
              { -3449, 10, -4 },
              { -338, 10, -4 },
              { -12336, 10, -4 },
              { 10288, 10, -4 },
              { 3264, 10, -4 },
              { 3053, 10, -4 },
              { 869, 10, -4 },
              { 202, 10, -4 },
              { 278, 10, -3 },
              { 1735, 10, -4 },
              { 32, 10, -4 },
              { -1997, 10, -4 },
              { -1566, 10, -4 },
              { 121, 10, -3 },
              { 1599, 10, -4 },
              { 3857, 10, -4 },
              { -1732, 10, -4 },
              { -166, 10, -4 },
              { 112, 10, -2 },
              { 508, 10, -4 },
              { 8321, 10, -4 },
              { -13003, 10, -4 },
              { -1433, 10, -3 },
              { 4569, 10, -4 },
              { -7743, 10, -4 },
              { -8322, 10, -4 },
              { -2669, 10, -4 },
              { 2827, 10, -4 },
              { 5338, 10, -4 },
              { 17015, 10, -4 },
              { 93, 10, -2 },
              { 17385, 10, -4 },
              { 14834, 10, -4 },
              { 5327, 10, -4 },
              { 13719, 10, -4 },
              { -17309, 10, -4 },
              { -19862, 10, -4 },
              { -11518, 10, -4 },
              { -11156, 10, -4 },
              { -25002, 10, -4 },
              { -8834, 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 "00019A2700000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 823127, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 50936, 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 {
                  "10366900 7 18342741844759489672",
                  "10616163 171 18411707612221716342",
                  "10693767 8 18200007635210714255",
                  "10906281 52 18269857387775650245",
                  "10967382 1 18411702114320523728",
                  "11578080 2 13263547918929532580",
                  "12011746 2 18412544335842697381",
                  "12553582 1 18412541041713615840",
                  "12788726 201 18342460300831382256",
                  "13140716 1 17980480392626484073",
                  "13533116 47 18410005516286932586",
                  "13544653 18 18410857655167848885",
                  "13862211 1 18342171185081360918",
                  "14115302 16 18114187492027530741",
                  "14576447 43 18341891905059850412",
                  "14617045 38 18337965561906230746",
                  "14931854 50 18408040697634734294",
                  "15196674 1 18339362959359085896",
                  "15880784 105 16845293894579430328",
                  "16752209 62 18336252467150694921",
                  "16945 1 18338804527759116097",
                  "17349148 13 18202565072626422631",
                  "17492 89 18195810674340774814",
                  "18222031 100 17988918981086586557",
                  "19591789 44 18337391522057172475",
                  "200 152 18130782374292674869",
                  "20028762 73 18059847351077522647",
                  "20871999 31 18335702723836898677",
                  "21029758 11 18342453759933982089",
                  "21267235 1 18341623636780403740",
                  "21279426 13 18263359197115283167",
                  "23402539 116 18272367577444033781",
                  "23522609 53 17984735339428256656",
                  "23559900 14 18266174118233266712",
                  "2748010 2 17763462120731267953",
                  "2871803 45 18410573998495392956",
                  "314194 84 18413109463387040867",
                  "335352 9 18412546535683747309",
                  "34934 24 18339919411380500658",
                  "350125 39 18411706448354560321",
                  "5104073 3 18341332171989494256",
                  "59755656 215 18408323298509872654",
                  "76465 3 18343292644123855791",
                  "8809292 202 18263367043403309002",
                  "9709674 26 18341621377881151542"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 43989, 10, -2 },
                  { 1116, 10, -2 },
                  { 271, 10, -2 },
                  { 97, 10, -2 },
                  { 18, 10, -2 },
                  { 41, 10, -2 },
                  { -18, 10, -2 },
                  { 355, 10, -2 },
                  { -359, 10, -2 },
                  { -72, 10, -2 },
                  { 75, 10, -2 },
                  { 48, 10, -2 },
                  { 29, 10, -2 },
                  { -76, 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 { 962017, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2421, 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 "2010.05.05"
            },
            value ivec {
              2,
              1,
              5,
              3,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "24",
          "1 -0.36",
          "10 -0.15",
          "11 -0.14",
          "12 0.14",
          "13 -0.15",
          "14 0.4",
          "15 -0.15",
          "16 0.16",
          "17 0.08",
          "18 0.08",
          "2 -0.36",
          "20 0.63",
          "21 0.28",
          "22 0.28",
          "23 0.28",
          "24 0.27",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.43",
          "4 -0.57",
          "5 0.03",
          "6 -0.62",
          "9 -0.15"
        }
      },
      {
        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 { 5, 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 {
          "10",
          "1 1 acceptor",
          "1 19 hydrophobe",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "1 6 acceptor",
          "5 5 7 8 9 10 rings",
          "6 6 7 9 11 14 16 rings",
          "6 8 10 13 15 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 3
    }
  }
}