PC-Compounds ::= {
  {
    id {
      id cid 119478
    },
    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
      },
      element {
        o,
        o,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        13,
        13,
        13
      },
      aid2 {
        12,
        13,
        12,
        4,
        5,
        11,
        6,
        8,
        14,
        7,
        9,
        15,
        7,
        16,
        17,
        18,
        19,
        10,
        20,
        21,
        10,
        12,
        22,
        23,
        24,
        25,
        26,
        27,
        28
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 3,
        top 6,
        bottom 8,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 3,
        top 9,
        bottom 7,
        below 15,
        parity counterclockwise,
        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,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28
        },
        conformers {
          {
            x {
              { -23192, 10, -4 },
              { -2698, 10, -3 },
              { 16381, 10, -4 },
              { 22855, 10, -4 },
              { 3751, 10, -4 },
              { 20554, 10, -4 },
              { 8265, 10, -4 },
              { 15369, 10, -4 },
              { -507, 10, -3 },
              { 338, 10, -4 },
              { 24568, 10, -4 },
              { -19606, 10, -4 },
              { -37233, 10, -4 },
              { 33508, 10, -4 },
              { -1313, 10, -4 },
              { 29157, 10, -4 },
              { 18972, 10, -4 },
              { 58, 10, -3 },
              { 11138, 10, -4 },
              { 17941, 10, -4 },
              { 18646, 10, -4 },
              { -5723, 10, -4 },
              { 1917, 10, -3 },
              { 33675, 10, -4 },
              { 27572, 10, -4 },
              { -41069, 10, -4 },
              { -38745, 10, -4 },
              { -42554, 10, -4 }
            },
            y {
              { 8825, 10, -4 },
              { -125, 10, -2 },
              { 2994, 10, -4 },
              { -4748, 10, -4 },
              { 736, 10, -3 },
              { 3713, 10, -4 },
              { 12308, 10, -4 },
              { -18344, 10, -4 },
              { -4818, 10, -4 },
              { -16898, 10, -4 },
              { 14086, 10, -4 },
              { -357, 10, -3 },
              { 11592, 10, -4 },
              { -6618, 10, -4 },
              { 15073, 10, -4 },
              { 10231, 10, -4 },
              { -2425, 10, -4 },
              { 11308, 10, -4 },
              { 22882, 10, -4 },
              { -23513, 10, -4 },
              { -24731, 10, -4 },
              { -25807, 10, -4 },
              { 19676, 10, -4 },
              { 10223, 10, -4 },
              { 21137, 10, -4 },
              { 10888, 10, -4 },
              { 21795, 10, -4 },
              { 4686, 10, -4 }
            },
            z {
              { 2417, 10, -4 },
              { -5759, 10, -4 },
              { -9291, 10, -4 },
              { 1501, 10, -4 },
              { -2826, 10, -4 },
              { 14147, 10, -4 },
              { 10964, 10, -4 },
              { 2245, 10, -4 },
              { -998, 10, -4 },
              { 1316, 10, -4 },
              { -14088, 10, -4 },
              { -1826, 10, -4 },
              { 2199, 10, -4 },
              { -259, 10, -4 },
              { -873, 10, -3 },
              { 16073, 10, -4 },
              { 23077, 10, -4 },
              { 18709, 10, -4 },
              { 10563, 10, -4 },
              { 11562, 10, -4 },
              { -6054, 10, -4 },
              { 2598, 10, -4 },
              { -2181, 10, -3 },
              { -18797, 10, -4 },
              { -6274, 10, -4 },
              { -8023, 10, -4 },
              { 5824, 10, -4 },
              { 8811, 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 "0001D2B600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 305708, 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 { 15223, 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 {
                  "12119455 92 15840968062852763776",
                  "12326174 3 17022897943721809672",
                  "12423570 1 11386364893781722466",
                  "12491281 212 17824277105264134420",
                  "12932764 1 17988927811956188839",
                  "13380535 21 18340500997270898291",
                  "14344429 50 17917426497370766304",
                  "15775835 57 18342739606960286873",
                  "16945 1 17676480623325004434",
                  "19837323 101 17610362788800537630",
                  "20511035 2 18412821365486513031",
                  "20653085 51 17462596075580715908",
                  "21040471 1 18338795740303202322",
                  "21501502 16 18334860536774514955",
                  "21524375 3 17098631372651370820",
                  "230 275 18131343133322171473",
                  "23211744 41 17200211935915242584",
                  "23552423 10 18334575720091695423",
                  "23557571 272 16629952352273551603",
                  "23559900 14 18130795568954330828",
                  "241688 4 17468478118975597210",
                  "2748010 2 18343578568633976463",
                  "276578 36 18340780247253894921",
                  "3248919 1 18114174268050111883",
                  "5084963 1 18042105682906095303",
                  "528886 8 18259993673241891396",
                  "53812653 166 18201430372310517824",
                  "549884 4 18060427918980717625",
                  "8030462 33 18341325682378272871"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 25081, 10, -2 },
                  { 45, 10, -1 },
                  { 175, 10, -2 },
                  { 112, 10, -2 },
                  { 419, 10, -2 },
                  { 44, 10, -2 },
                  { 6, 10, -2 },
                  { -127, 10, -2 },
                  { -21, 10, -2 },
                  { -24, 10, -2 },
                  { -9, 10, -2 },
                  { -79, 10, -2 },
                  { -41, 10, -2 },
                  { -57, 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 { 524811, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1446, 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 "2010.07.16"
            },
            value ivec {
              1,
              4,
              3,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 -0.43",
          "10 -0.29",
          "11 0.27",
          "12 0.71",
          "13 0.28",
          "2 -0.57",
          "22 0.15",
          "3 -0.81",
          "4 0.27",
          "5 0.41",
          "8 0.14",
          "9 -0.12"
        }
      },
      {
        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 { 28, 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 {
          "3",
          "1 2 acceptor",
          "1 3 cation",
          "8 3 4 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}