PC-Compounds ::= {
  {
    id {
      id cid 25126268
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 6,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20
      },
      aid2 {
        11,
        6,
        6,
        9,
        11,
        21,
        7,
        10,
        12,
        8,
        11,
        12,
        13,
        10,
        14,
        15,
        16,
        17,
        22,
        18,
        23,
        19,
        24,
        20,
        25,
        20,
        26,
        19,
        27,
        28,
        29
      },
      order {
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -3423, 10, -4 },
              { -1624, 10, -3 },
              { -12859, 10, -4 },
              { 17843, 10, -4 },
              { 5997, 10, -4 },
              { -1724, 10, -3 },
              { -1594, 10, -4 },
              { -16225, 10, -4 },
              { 25958, 10, -4 },
              { 19903, 10, -4 },
              { 4109, 10, -4 },
              { -23566, 10, -4 },
              { -22657, 10, -4 },
              { 39838, 10, -4 },
              { 28001, 10, -4 },
              { -37339, 10, -4 },
              { -36429, 10, -4 },
              { 47801, 10, -4 },
              { 41891, 10, -4 },
              { -43769, 10, -4 },
              { 22253, 10, -4 },
              { -17072, 10, -4 },
              { 44511, 10, -4 },
              { 23536, 10, -4 },
              { -43195, 10, -4 },
              { -41435, 10, -4 },
              { 58605, 10, -4 },
              { 48098, 10, -4 },
              { -54491, 10, -4 }
            },
            y {
              { -24544, 10, -4 },
              { 173, 10, -2 },
              { 27376, 10, -4 },
              { -16959, 10, -4 },
              { 4302, 10, -4 },
              { 17749, 10, -4 },
              { -495, 10, -3 },
              { -4035, 10, -4 },
              { -7059, 10, -4 },
              { 3522, 10, -4 },
              { -1654, 10, -3 },
              { 6952, 10, -4 },
              { -14495, 10, -4 },
              { -7784, 10, -4 },
              { 13516, 10, -4 },
              { 7479, 10, -4 },
              { -13967, 10, -4 },
              { 2236, 10, -4 },
              { 12883, 10, -4 },
              { -2981, 10, -4 },
              { -24551, 10, -4 },
              { -23095, 10, -4 },
              { -16036, 10, -4 },
              { 21864, 10, -4 },
              { 15976, 10, -4 },
              { -22103, 10, -4 },
              { 176, 10, -3 },
              { 20692, 10, -4 },
              { -257, 10, -3 }
            },
            z {
              { 12385, 10, -4 },
              { 20647, 10, -4 },
              { 1439, 10, -4 },
              { 788, 10, -3 },
              { -6027, 10, -4 },
              { 8162, 10, -4 },
              { -992, 10, -4 },
              { -3082, 10, -4 },
              { 2283, 10, -4 },
              { -4491, 10, -4 },
              { 7028, 10, -4 },
              { 1386, 10, -4 },
              { -97, 10, -2 },
              { 3628, 10, -4 },
              { -998, 10, -3 },
              { -766, 10, -4 },
              { -11852, 10, -4 },
              { -1886, 10, -4 },
              { -8677, 10, -4 },
              { -7384, 10, -4 },
              { 1299, 10, -3 },
              { -13307, 10, -4 },
              { 8932, 10, -4 },
              { -15327, 10, -4 },
              { 2656, 10, -4 },
              { -17019, 10, -4 },
              { -884, 10, -4 },
              { -12975, 10, -4 },
              { -9063, 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 "017F657C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 673271, 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 { 45785, 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 {
                  "10871710 139 18335713714605838637",
                  "11578080 2 17978187726368100421",
                  "11640471 11 18267594498214203057",
                  "12236239 1 18410570682780705615",
                  "12592029 89 17168131334917606658",
                  "13009979 54 18124865760178851994",
                  "13583140 156 15792014532118708224",
                  "14787075 74 18261396719199817883",
                  "15309172 13 17821732723566913570",
                  "15375358 24 15285356219453570508",
                  "15442244 35 18192992617527510346",
                  "16752209 62 18058715919668500653",
                  "16945 1 17917999368993858385",
                  "17349148 13 18261104180260479114",
                  "17492 89 18340205193825119071",
                  "18186145 218 18113893866699336950",
                  "192875 21 18334287678352614784",
                  "19862831 5 18410007753890586279",
                  "200 152 18409442609382988911",
                  "20300324 65 18130790083168094948",
                  "204376 136 17676209099771889142",
                  "20691752 17 18265316460672237921",
                  "20715895 44 17687169904010109269",
                  "20775438 99 16545201102504792375",
                  "21267235 1 18411142454491659239",
                  "21524375 3 18409169896324308058",
                  "22094290 60 17561366179491483087",
                  "23402539 116 18272364299872108910",
                  "23419403 2 17609232486715812409",
                  "23557571 272 17561365084237834382",
                  "23559900 14 18268988851405767520",
                  "4340502 62 17604161333315006057",
                  "4409770 3 15240021564240165509",
                  "474 4 18186240636616424902",
                  "6034566 193 16302636652937345404",
                  "77492 1 18410849941401362535",
                  "9709674 26 18412553119515489582",
                  "9981440 41 17544469121610536040"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 37904, 10, -2 },
                  { 834, 10, -2 },
                  { 219, 10, -2 },
                  { 119, 10, -2 },
                  { 32, 10, -1 },
                  { 3, 10, -1 },
                  { 28, 10, -2 },
                  { 71, 10, -2 },
                  { -233, 10, -2 },
                  { -58, 10, -2 },
                  { 64, 10, -2 },
                  { -42, 10, -2 },
                  { 11, 10, -2 },
                  { -149, 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 { 841967, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1998, 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 "2010.05.05"
            },
            value ivec {
              1,
              2,
              3,
              6,
              7,
              5,
              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 {
          "29",
          "1 -0.57",
          "10 0.18",
          "11 0.63",
          "12 0.13",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.52",
          "20 -0.15",
          "21 0.37",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.52",
          "4 -0.55",
          "5 -0.63",
          "6 0.91",
          "7 0.36",
          "8 0.09",
          "9 0.12"
        }
      },
      {
        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 { 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 anion",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "6 4 5 7 9 10 11 rings",
          "6 8 12 13 16 17 20 rings",
          "6 9 10 14 15 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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 2
    }
  }
}