PC-Compounds ::= {
  {
    id {
      id cid 22284788
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15
      },
      aid2 {
        6,
        12,
        8,
        16,
        33,
        16,
        8,
        9,
        14,
        7,
        8,
        17,
        10,
        11,
        18,
        12,
        13,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        15,
        26,
        27,
        16,
        28,
        29,
        30,
        31,
        32
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 7,
        bottom 8,
        below 17,
        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,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33
        },
        conformers {
          {
            x {
              { 16885, 10, -4 },
              { 1388, 10, -4 },
              { -25553, 10, -4 },
              { -39799, 10, -4 },
              { -5263, 10, -4 },
              { 17639, 10, -4 },
              { 26492, 10, -4 },
              { 3765, 10, -4 },
              { -3415, 10, -4 },
              { 27671, 10, -4 },
              { 40322, 10, -4 },
              { 6039, 10, -4 },
              { -12729, 10, -4 },
              { -17484, 10, -4 },
              { -7192, 10, -4 },
              { -28767, 10, -4 },
              { 21933, 10, -4 },
              { 22121, 10, -4 },
              { 34656, 10, -4 },
              { 18079, 10, -4 },
              { 31359, 10, -4 },
              { 47117, 10, -4 },
              { 40161, 10, -4 },
              { 44787, 10, -4 },
              { 6889, 10, -4 },
              { -23048, 10, -4 },
              { -13695, 10, -4 },
              { -15278, 10, -4 },
              { -20674, 10, -4 },
              { 2633, 10, -4 },
              { -139, 10, -2 },
              { -6153, 10, -4 },
              { -33056, 10, -4 }
            },
            y {
              { 5269, 10, -4 },
              { -22794, 10, -4 },
              { -7941, 10, -4 },
              { -11443, 10, -4 },
              { -464, 10, -4 },
              { -7128, 10, -4 },
              { -2677, 10, -4 },
              { -10886, 10, -4 },
              { 12752, 10, -4 },
              { -13763, 10, -4 },
              { 1419, 10, -4 },
              { 16336, 10, -4 },
              { 23405, 10, -4 },
              { -3836, 10, -4 },
              { 29875, 10, -4 },
              { -8124, 10, -4 },
              { -16089, 10, -4 },
              { 5982, 10, -4 },
              { -10871, 10, -4 },
              { -15822, 10, -4 },
              { -23069, 10, -4 },
              { 3076, 10, -4 },
              { 10802, 10, -4 },
              { -6363, 10, -4 },
              { 26687, 10, -4 },
              { 20076, 10, -4 },
              { 31315, 10, -4 },
              { -12505, 10, -4 },
              { 4064, 10, -4 },
              { 34374, 10, -4 },
              { 37822, 10, -4 },
              { 22635, 10, -4 },
              { -10756, 10, -4 }
            },
            z {
              { 19149, 10, -4 },
              { -1083, 10, -4 },
              { 13347, 10, -4 },
              { -396, 10, -3 },
              { -1467, 10, -4 },
              { 6099, 10, -4 },
              { -5499, 10, -4 },
              { 1219, 10, -4 },
              { 2847, 10, -4 },
              { -15947, 10, -4 },
              { -463, 10, -4 },
              { 11703, 10, -4 },
              { -2413, 10, -4 },
              { -882, 10, -3 },
              { -14915, 10, -4 },
              { 203, 10, -4 },
              { 1076, 10, -3 },
              { -10646, 10, -4 },
              { -23879, 10, -4 },
              { -20797, 10, -4 },
              { -11502, 10, -4 },
              { -8906, 10, -4 },
              { 5161, 10, -4 },
              { 5827, 10, -4 },
              { 14857, 10, -4 },
              { -3771, 10, -4 },
              { 517, 10, -3 },
              { -1518, 10, -3 },
              { -15633, 10, -4 },
              { -13117, 10, -4 },
              { -1834, 10, -3 },
              { -23065, 10, -4 },
              { 19004, 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 "015409F400000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 397954, 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 { 3558, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10353120 184 18408321094416111707",
                  "11206711 2 18339074891544279060",
                  "12423570 1 17054379259321796120",
                  "12524768 44 18126270076770831090",
                  "12716301 132 18194938804252597712",
                  "13299463 15 18269272374564653832",
                  "13380535 21 18053105025473716705",
                  "13380536 127 17968651610406256632",
                  "14614273 12 18264770943742865076",
                  "14761567 1 17624128309170864240",
                  "14817 1 11214538769616909681",
                  "15501101 241 17988925621137603249",
                  "15848700 24 18339626941355895893",
                  "15852999 172 17327692294668072696",
                  "161256 15 18272641376765508344",
                  "16945 1 18196628865398971346",
                  "17357779 13 18270384054014277397",
                  "17844478 74 18412549803372942762",
                  "20344682 1 18201721799232900990",
                  "20511035 2 17691936312105514122",
                  "20588541 1 18201440337067472682",
                  "20645476 183 17615409155982047244",
                  "20711985 344 18189045417780644969",
                  "21501502 16 18120086191485064179",
                  "22802520 49 17843689855062509214",
                  "23402539 116 18410847785565208998",
                  "23419403 2 14751036638207409459",
                  "23493267 7 17749663013389177659",
                  "23526113 38 17843667881973146260",
                  "23557571 272 18409449146581962060",
                  "23559900 14 17698155150880232070",
                  "2748010 2 18128512917488764176",
                  "3286 77 17418373627205457754",
                  "353137 74 18335139791316157716",
                  "53812653 11 17988639752414915774",
                  "576247 118 18261967313893988321",
                  "68419 9 17242722092024182464",
                  "7364860 26 17908705386209507905",
                  "81228 2 18262798450306375033"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 31053, 10, -2 },
                  { 507, 10, -2 },
                  { 248, 10, -2 },
                  { 149, 10, -2 },
                  { 26, 10, -2 },
                  { 146, 10, -2 },
                  { 17, 10, -2 },
                  { -213, 10, -2 },
                  { -73, 10, -2 },
                  { -123, 10, -2 },
                  { -81, 10, -2 },
                  { 55, 10, -2 },
                  { 39, 10, -2 },
                  { 93, 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 { 612408, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1865, 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 "2012.02.08"
            },
            value ivec {
              3,
              60,
              56,
              9,
              21,
              53,
              71,
              48,
              47,
              31,
              62,
              61,
              23,
              66,
              51,
              59,
              68,
              45,
              4,
              35,
              27,
              54,
              65,
              32,
              63,
              46,
              2,
              64,
              70,
              6,
              40,
              19,
              1,
              34,
              20,
              8,
              72,
              26,
              17,
              39,
              38,
              43,
              69,
              55,
              30,
              58,
              5,
              33,
              25,
              18,
              57,
              42,
              44,
              29,
              12,
              10,
              67,
              15,
              50,
              13,
              37,
              36,
              11,
              14,
              16,
              49,
              52,
              7,
              41,
              24,
              22,
              28
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "14",
          "1 -0.33",
          "12 -0.05",
          "13 0.14",
          "14 0.36",
          "16 0.66",
          "2 -0.57",
          "25 0.15",
          "3 -0.65",
          "33 0.5",
          "4 -0.57",
          "5 -0.47",
          "6 0.29",
          "8 0.57",
          "9 -0.03"
        }
      },
      {
        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 { 46, 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 {
          "7",
          "1 15 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 3 4 16 anion",
          "3 7 10 11 hydrophobe",
          "6 1 5 6 8 9 12 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}