PC-Compounds ::= {
  {
    id {
      id cid 92196
    },
    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
      },
      element {
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13
      },
      aid2 {
        4,
        8,
        5,
        8,
        8,
        24,
        25,
        5,
        6,
        14,
        7,
        15,
        9,
        10,
        16,
        17,
        18,
        11,
        19,
        12,
        20,
        13,
        21,
        13,
        22,
        23
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 1,
        top 5,
        bottom 6,
        below 14,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 2,
        top 4,
        bottom 7,
        below 15,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 13213, 10, -4 },
              { 2661, 10, -3 },
              { 34579, 10, -4 },
              { 5944, 10, -4 },
              { 13175, 10, -4 },
              { -8652, 10, -4 },
              { 14282, 10, -4 },
              { 25275, 10, -4 },
              { -18269, 10, -4 },
              { -12604, 10, -4 },
              { -31768, 10, -4 },
              { -26101, 10, -4 },
              { -35683, 10, -4 },
              { 6948, 10, -4 },
              { 8455, 10, -4 },
              { 20064, 10, -4 },
              { 4401, 10, -4 },
              { 19406, 10, -4 },
              { -15348, 10, -4 },
              { -5346, 10, -4 },
              { -39229, 10, -4 },
              { -29152, 10, -4 },
              { -46192, 10, -4 },
              { 43955, 10, -4 },
              { 32407, 10, -4 }
            },
            y {
              { -9326, 10, -4 },
              { 4511, 10, -4 },
              { -16409, 10, -4 },
              { 2932, 10, -4 },
              { 10542, 10, -4 },
              { 457, 10, -4 },
              { 25443, 10, -4 },
              { -6659, 10, -4 },
              { 9759, 10, -4 },
              { -11147, 10, -4 },
              { 7467, 10, -4 },
              { -13439, 10, -4 },
              { -4131, 10, -4 },
              { 7808, 10, -4 },
              { 9042, 10, -4 },
              { 30386, 10, -4 },
              { 30125, 10, -4 },
              { 27378, 10, -4 },
              { 18831, 10, -4 },
              { -18511, 10, -4 },
              { 14714, 10, -4 },
              { -22457, 10, -4 },
              { -5912, 10, -4 },
              { -15591, 10, -4 },
              { -24777, 10, -4 }
            },
            z {
              { 6305, 10, -4 },
              { -5963, 10, -4 },
              { 2467, 10, -4 },
              { 549, 10, -3 },
              { -5554, 10, -4 },
              { 2599, 10, -4 },
              { -279, 10, -3 },
              { 501, 10, -4 },
              { 6608, 10, -4 },
              { -4093, 10, -4 },
              { 3939, 10, -4 },
              { -6763, 10, -4 },
              { -2747, 10, -4 },
              { 15276, 10, -4 },
              { -15349, 10, -4 },
              { -10672, 10, -4 },
              { -238, 10, -3 },
              { 6699, 10, -4 },
              { 1183, 10, -3 },
              { -7431, 10, -4 },
              { 7065, 10, -4 },
              { -11991, 10, -4 },
              { -4832, 10, -4 },
              { -1311, 10, -4 },
              { 7769, 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 "0001682400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 294365, 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 {
                  "10465860 71 18200614530778111540",
                  "11769659 78 18343013406719838663",
                  "12202030 40 15122685754741300509",
                  "12932764 1 18340215175523533489",
                  "14144814 61 18412546509169975907",
                  "14325111 11 18412546522250082545",
                  "14993402 34 18411421678583389567",
                  "15442244 35 18339925917870923208",
                  "15775835 57 18335711562948016309",
                  "16945 1 18408888472533588785",
                  "18186145 218 17603856828359812711",
                  "18511873 20 18341333297260161089",
                  "18619055 16 18341889757660546397",
                  "19422 9 18411704317965904571",
                  "20559304 39 18413109489072188664",
                  "20645476 183 18341337806944511647",
                  "207724 885 18409732820254490731",
                  "21501502 16 18271528705695469381",
                  "2255824 54 18334015033849484358",
                  "23463225 33 18340487751122447478",
                  "23552423 10 18267301109166660725",
                  "23559900 14 17632577107370155610",
                  "23598291 2 18340496603055092077",
                  "2748010 2 16179312306060461155",
                  "63268167 104 18333453157247789240",
                  "6992083 37 18197793106310378721",
                  "7364860 26 18271241741687471904",
                  "74978 22 18409729599124074663",
                  "77492 1 18413112761953254329",
                  "8030462 33 18338804532027306837",
                  "93112 12 18410292549156519999",
                  "9939556 21 18341051899540198693"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 2517, 10, -1 },
                  { 561, 10, -2 },
                  { 187, 10, -2 },
                  { 81, 10, -2 },
                  { 89, 10, -2 },
                  { 66, 10, -2 },
                  { 1, 10, -2 },
                  { -14, 10, -1 },
                  { 27, 10, -2 },
                  { -101, 10, -2 },
                  { 16, 10, -2 },
                  { 7, 10, -2 },
                  { 2, 10, -2 },
                  { -79, 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 { 535194, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1413, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.43",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "19 0.15",
          "2 -0.7",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.4",
          "25 0.4",
          "3 -0.85",
          "4 0.42",
          "5 0.25",
          "6 -0.14",
          "8 0.65",
          "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 { 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 {
          "4",
          "1 3 donor",
          "3 2 3 8 cation",
          "5 1 2 4 5 8 rings",
          "6 6 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}