PC-Compounds ::= {
  {
    id {
      id cid 5287686
    },
    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,
        34,
        35,
        36
      },
      element {
        s,
        o,
        o,
        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,
        h
      },
      charge {
        {
          aid 5,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        16,
        17,
        17,
        17
      },
      aid2 {
        8,
        9,
        12,
        35,
        15,
        36,
        15,
        18,
        18,
        9,
        10,
        22,
        10,
        13,
        14,
        11,
        19,
        15,
        20,
        12,
        18,
        21,
        16,
        17,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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 9,
        above 1,
        top 7,
        bottom 11,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 7,
        top 15,
        bottom 8,
        below 20,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 9,
        top 12,
        bottom 18,
        below 21,
        parity clockwise,
        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,
          34,
          35,
          36
        },
        conformers {
          {
            x {
              { -2317, 10, -4 },
              { 21564, 10, -4 },
              { -38916, 10, -4 },
              { -31158, 10, -4 },
              { 24914, 10, -4 },
              { 17385, 10, -4 },
              { -7406, 10, -4 },
              { -19451, 10, -4 },
              { 3892, 10, -4 },
              { -17154, 10, -4 },
              { 14998, 10, -4 },
              { 26478, 10, -4 },
              { -25666, 10, -4 },
              { -27445, 10, -4 },
              { -29575, 10, -4 },
              { 37144, 10, -4 },
              { 332, 10, -2 },
              { 19513, 10, -4 },
              { 7503, 10, -4 },
              { -13314, 10, -4 },
              { 10693, 10, -4 },
              { -11694, 10, -4 },
              { -25262, 10, -4 },
              { -20502, 10, -4 },
              { -3623, 10, -3 },
              { -23229, 10, -4 },
              { -27896, 10, -4 },
              { -37801, 10, -4 },
              { 44973, 10, -4 },
              { 32736, 10, -4 },
              { 41927, 10, -4 },
              { 4013, 10, -3 },
              { 39155, 10, -4 },
              { 26092, 10, -4 },
              { 29005, 10, -4 },
              { -4715, 10, -3 }
            },
            y {
              { 17691, 10, -4 },
              { 21332, 10, -4 },
              { -5396, 10, -4 },
              { -20488, 10, -4 },
              { -18131, 10, -4 },
              { -25069, 10, -4 },
              { -8551, 10, -4 },
              { 12266, 10, -4 },
              { 666, 10, -4 },
              { -2117, 10, -4 },
              { -2084, 10, -4 },
              { 8353, 10, -4 },
              { 21126, 10, -4 },
              { 13312, 10, -4 },
              { -10461, 10, -4 },
              { 4909, 10, -4 },
              { 9209, 10, -4 },
              { -16567, 10, -4 },
              { -287, 10, -4 },
              { -2388, 10, -4 },
              { -1978, 10, -4 },
              { -9952, 10, -4 },
              { 31714, 10, -4 },
              { 20085, 10, -4 },
              { 18796, 10, -4 },
              { 7237, 10, -4 },
              { 23681, 10, -4 },
              { 10037, 10, -4 },
              { 12578, 10, -4 },
              { 4601, 10, -4 },
              { -4736, 10, -4 },
              { 17726, 10, -4 },
              { 401, 10, -4 },
              { 11195, 10, -4 },
              { 27589, 10, -4 },
              { -10727, 10, -4 }
            },
            z {
              { 5151, 10, -4 },
              { -6153, 10, -4 },
              { -11442, 10, -4 },
              { 3779, 10, -4 },
              { 11466, 10, -4 },
              { -8959, 10, -4 },
              { 5576, 10, -4 },
              { 1716, 10, -4 },
              { 7193, 10, -4 },
              { -3277, 10, -4 },
              { -2901, 10, -4 },
              { -2748, 10, -4 },
              { -9081, 10, -4 },
              { 14782, 10, -4 },
              { -3026, 10, -4 },
              { -1323, 10, -3 },
              { 11019, 10, -4 },
              { 134, 10, -4 },
              { 17485, 10, -4 },
              { -13568, 10, -4 },
              { -13032, 10, -4 },
              { 1473, 10, -3 },
              { -6239, 10, -4 },
              { -18693, 10, -4 },
              { -10718, 10, -4 },
              { 22865, 10, -4 },
              { 18336, 10, -4 },
              { 13325, 10, -4 },
              { -13545, 10, -4 },
              { -23261, 10, -4 },
              { -11257, 10, -4 },
              { 11225, 10, -4 },
              { 13526, 10, -4 },
              { 19085, 10, -4 },
              { -5944, 10, -4 },
              { -11414, 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 "0050AF0600000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 595003, 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 { 66081, 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 {
                  "10756046 5 18337393716748310238",
                  "10922523 26 18189899699396905653",
                  "11132069 177 18340486763432768481",
                  "12173636 292 17916872313989181409",
                  "12553582 1 18200027477595279943",
                  "12932764 1 18336837385371283152",
                  "13140716 1 18268712710140018571",
                  "13296908 3 17418375791942886192",
                  "13380535 21 18341346491146545281",
                  "13538477 17 17773890709025875209",
                  "13693222 7 18340210691393079736",
                  "14178342 30 18342173345487113896",
                  "14223421 5 18411138043259299295",
                  "14614273 12 18408877447621799245",
                  "15775835 57 18336559221767034341",
                  "16945 1 18187932819213249832",
                  "18186145 218 18338803312140446228",
                  "200 152 18201431519404421797",
                  "20525323 117 18343863329287003537",
                  "21069387 34 16698905805536617911",
                  "21501502 16 18411983516208898323",
                  "21524375 3 18264774449042937348",
                  "2334 1 18411700971785382979",
                  "23402539 116 18116980268668110710",
                  "23557571 272 18060411417605544944",
                  "23559900 14 18199175197317351458",
                  "23598291 2 18268717099480459158",
                  "2748010 2 18339925917786267287",
                  "2871803 45 18339642342707744703",
                  "3082319 5 18411419492455578847",
                  "312423 11 18337679624268770979",
                  "3248919 1 17844802603420795161",
                  "353137 74 18337673134551678353",
                  "58051976 378 18409162250934296830",
                  "7364860 26 18201157629556292026",
                  "74978 22 18193840344807198195",
                  "7832392 63 18269283378065625152",
                  "8030462 33 18342457040840232915",
                  "9709674 26 18411696556701810823"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 33995, 10, -2 },
                  { 639, 10, -2 },
                  { 245, 10, -2 },
                  { 121, 10, -2 },
                  { 31, 10, -2 },
                  { 5, 10, -1 },
                  { 6, 10, -2 },
                  { 15, 10, -2 },
                  { -97, 10, -2 },
                  { 16, 10, -2 },
                  { -1, 10, -1 },
                  { -12, 10, -2 },
                  { -2, 10, -1 },
                  { -28, 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 { 67984, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2034, 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 {
              2,
              7,
              4,
              6,
              5,
              1,
              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 {
          "17",
          "1 -0.46",
          "10 0.33",
          "11 -0.11",
          "12 0.28",
          "15 0.66",
          "18 0.91",
          "2 -0.68",
          "22 0.36",
          "3 -0.65",
          "35 0.4",
          "36 0.5",
          "4 -0.57",
          "5 -0.9",
          "6 -0.9",
          "7 -0.9",
          "8 0.23",
          "9 0.5"
        }
      },
      {
        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 { 5, 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 {
          "13",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "3 12 16 17 hydrophobe",
          "3 3 4 15 anion",
          "3 5 6 18 anion",
          "3 8 13 14 hydrophobe",
          "5 1 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      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 1
    }
  }
}