PC-Compounds ::= {
  {
    id {
      id cid 261491
    },
    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
      },
      element {
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11
      },
      aid2 {
        8,
        3,
        4,
        6,
        7,
        4,
        5,
        12,
        13,
        14,
        8,
        9,
        15,
        8,
        16,
        17,
        10,
        11,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 3,
        top 4,
        bottom 6,
        below 7,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 3,
        above 2,
        top 5,
        bottom 4,
        below 12,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 3,
        top 9,
        bottom 8,
        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
        },
        conformers {
          {
            x {
              { -23553, 10, -4 },
              { 7069, 10, -4 },
              { -286, 10, -3 },
              { 4691, 10, -4 },
              { -16732, 10, -4 },
              { 73, 10, -4 },
              { 20094, 10, -4 },
              { -14592, 10, -4 },
              { -23022, 10, -4 },
              { 30398, 10, -4 },
              { 18435, 10, -4 },
              { -665, 10, -4 },
              { -664, 10, -4 },
              { 12244, 10, -4 },
              { -23055, 10, -4 },
              { 1366, 10, -4 },
              { 3037, 10, -4 },
              { 24205, 10, -4 },
              { -16911, 10, -4 },
              { -32941, 10, -4 },
              { -24101, 10, -4 },
              { 27357, 10, -4 },
              { 40126, 10, -4 },
              { 31726, 10, -4 },
              { 15753, 10, -4 },
              { 27827, 10, -4 },
              { 10727, 10, -4 }
            },
            y {
              { 1667, 10, -3 },
              { -1094, 10, -4 },
              { -12269, 10, -4 },
              { -9801, 10, -4 },
              { -6682, 10, -4 },
              { 12075, 10, -4 },
              { -2538, 10, -4 },
              { 8434, 10, -4 },
              { -11336, 10, -4 },
              { 7611, 10, -4 },
              { -107, 10, -3 },
              { -2131, 10, -3 },
              { -5609, 10, -4 },
              { -17041, 10, -4 },
              { -9232, 10, -4 },
              { 182, 10, -2 },
              { 17783, 10, -4 },
              { -12561, 10, -4 },
              { -8481, 10, -4 },
              { -6898, 10, -4 },
              { -22232, 10, -4 },
              { 17925, 10, -4 },
              { 5962, 10, -4 },
              { 6652, 10, -4 },
              { 9103, 10, -4 },
              { -3548, 10, -4 },
              { -7845, 10, -4 }
            },
            z {
              { 2, 10, -4 },
              { -4295, 10, -4 },
              { -3532, 10, -4 },
              { -16327, 10, -4 },
              { -157, 10, -3 },
              { -2786, 10, -4 },
              { 2768, 10, -4 },
              { -1314, 10, -4 },
              { 11448, 10, -4 },
              { -2344, 10, -4 },
              { 17949, 10, -4 },
              { 196, 10, -3 },
              { -24765, 10, -4 },
              { -19156, 10, -4 },
              { -10138, 10, -4 },
              { -1176, 10, -3 },
              { 6033, 10, -4 },
              { 946, 10, -4 },
              { 20087, 10, -4 },
              { 12804, 10, -4 },
              { 11577, 10, -4 },
              { -269, 10, -4 },
              { 2409, 10, -4 },
              { -13175, 10, -4 },
              { 20948, 10, -4 },
              { 2302, 10, -3 },
              { 2177, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0003FD7300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 223343, 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 {
                  "10857977 72 18339363066796519931",
                  "12423570 1 11936704049843132511",
                  "13024252 1 15792276133943883278",
                  "13839132 238 18269000786465658149",
                  "14128692 85 16372141120197057899",
                  "15076042 46 18261944146703172266",
                  "15219456 202 18129114350290986014",
                  "15557651 10 17417820577235952070",
                  "16945 1 18268706276252531022",
                  "20645464 45 16987983020891209210",
                  "20653085 51 13470417724359706882",
                  "21040471 1 18130495358338498092",
                  "21922407 69 17458336434021317112",
                  "23235685 24 18271241616885558845",
                  "23236772 104 17822016457590933480",
                  "25610 171 18412257333306555737",
                  "2748010 2 18269849631038333783",
                  "29004967 10 14345794924747042588",
                  "369184 2 17240749679816965668",
                  "5084963 1 17703506709145370470",
                  "81228 2 16983755518662491862"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 22051, 10, -2 },
                  { 357, 10, -2 },
                  { 144, 10, -2 },
                  { 133, 10, -2 },
                  { 86, 10, -2 },
                  { 33, 10, -2 },
                  { 26, 10, -2 },
                  { 53, 10, -2 },
                  { 94, 10, -2 },
                  { -77, 10, -2 },
                  { -14, 10, -2 },
                  { 38, 10, -2 },
                  { -42, 10, -2 },
                  { 19, 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 { 454569, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1311, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.07.16"
            },
            value ivec {
              1,
              2,
              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 {
          "11",
          "1 -0.57",
          "12 0.1",
          "13 0.1",
          "14 0.1",
          "2 -0.19",
          "3 -0.19",
          "4 -0.2",
          "5 0.16",
          "6 0.16",
          "7 0.09",
          "8 0.45"
        }
      },
      {
        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 { 16, 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 1 acceptor",
          "3 7 10 11 hydrophobe",
          "6 2 3 4 5 6 8 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}