PC-Compounds ::= {
  {
    id {
      id cid 9576769
    },
    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,
        37,
        38,
        39,
        40,
        41,
        42,
        43
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        24,
        25,
        27,
        27,
        27
      },
      aid2 {
        3,
        6,
        7,
        8,
        25,
        26,
        12,
        19,
        22,
        37,
        14,
        27,
        28,
        43,
        28,
        17,
        19,
        18,
        22,
        36,
        23,
        24,
        26,
        26,
        41,
        42,
        18,
        20,
        21,
        19,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        23,
        24,
        25,
        38,
        28,
        39,
        40
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 18,
        above 13,
        top 17,
        bottom 19,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 14,
        ltop -1,
        lbottom 9,
        right 23,
        rtop 24,
        rbottom 22,
        parity opposite,
        type planar
      }
    },
    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,
          37,
          38,
          39,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { 52649, 10, -4 },
              { -33173, 10, -4 },
              { 36507, 10, -4 },
              { 19231, 10, -4 },
              { -15363, 10, -4 },
              { 58347, 10, -4 },
              { 58022, 10, -4 },
              { 54784, 10, -4 },
              { -29889, 10, -4 },
              { -46219, 10, -4 },
              { -2849, 10, -3 },
              { 29875, 10, -4 },
              { -1492, 10, -4 },
              { -32408, 10, -4 },
              { -16463, 10, -4 },
              { -13077, 10, -4 },
              { 22056, 10, -4 },
              { 1049, 10, -3 },
              { 20153, 10, -4 },
              { 28262, 10, -4 },
              { 19849, 10, -4 },
              { -1305, 10, -3 },
              { -23919, 10, -4 },
              { -25248, 10, -4 },
              { -34988, 10, -4 },
              { -19686, 10, -4 },
              { -39559, 10, -4 },
              { -37203, 10, -4 },
              { 797, 10, -3 },
              { 30517, 10, -4 },
              { 21467, 10, -4 },
              { 37625, 10, -4 },
              { 29099, 10, -4 },
              { 12512, 10, -4 },
              { 16203, 10, -4 },
              { -1406, 10, -4 },
              { 68095, 10, -4 },
              { -42877, 10, -4 },
              { -38653, 10, -4 },
              { -49576, 10, -4 },
              { -15896, 10, -4 },
              { -505, 10, -3 },
              { -44903, 10, -4 }
            },
            y {
              { -3833, 10, -4 },
              { 42093, 10, -4 },
              { -939, 10, -4 },
              { -2479, 10, -3 },
              { 532, 10, -4 },
              { 424, 10, -3 },
              { 2572, 10, -4 },
              { -1799, 10, -3 },
              { -15664, 10, -4 },
              { -46591, 10, -4 },
              { -42182, 10, -4 },
              { -5945, 10, -4 },
              { -2369, 10, -4 },
              { -253, 10, -3 },
              { 2935, 10, -3 },
              { 52717, 10, -4 },
              { 2694, 10, -4 },
              { -7361, 10, -4 },
              { -15258, 10, -4 },
              { 4349, 10, -4 },
              { 16073, 10, -4 },
              { 1002, 10, -4 },
              { 5877, 10, -4 },
              { 20084, 10, -4 },
              { 25098, 10, -4 },
              { 41283, 10, -4 },
              { -24144, 10, -4 },
              { -38367, 10, -4 },
              { -12957, 10, -4 },
              { -5337, 10, -4 },
              { 9662, 10, -4 },
              { 10019, 10, -4 },
              { 21961, 10, -4 },
              { 22018, 10, -4 },
              { 15282, 10, -4 },
              { -1379, 10, -4 },
              { 3679, 10, -4 },
              { 19896, 10, -4 },
              { -23547, 10, -4 },
              { -21121, 10, -4 },
              { 61741, 10, -4 },
              { 52679, 10, -4 },
              { -55955, 10, -4 }
            },
            z {
              { 7787, 10, -4 },
              { 12643, 10, -4 },
              { 8327, 10, -4 },
              { 6422, 10, -4 },
              { -21725, 10, -4 },
              { 20756, 10, -4 },
              { -4074, 10, -4 },
              { 10156, 10, -4 },
              { 371, 10, -4 },
              { 8036, 10, -4 },
              { -5566, 10, -4 },
              { -2849, 10, -4 },
              { -303, 10, -3 },
              { 4575, 10, -4 },
              { -2412, 10, -4 },
              { -1159, 10, -4 },
              { -11541, 10, -4 },
              { -9977, 10, -4 },
              { -986, 10, -4 },
              { -2521, 10, -3 },
              { -4895, 10, -4 },
              { -9751, 10, -4 },
              { -524, 10, -4 },
              { 2858, 10, -4 },
              { 11234, 10, -4 },
              { 2062, 10, -4 },
              { 6369, 10, -4 },
              { 2104, 10, -4 },
              { -1907, 10, -3 },
              { -29817, 10, -4 },
              { -31963, 10, -4 },
              { -24745, 10, -4 },
              { -4562, 10, -4 },
              { -10465, 10, -4 },
              { 5416, 10, -4 },
              { 7097, 10, -4 },
              { 22126, 10, -4 },
              { 16484, 10, -4 },
              { 17269, 10, -4 },
              { 3132, 10, -4 },
              { 2526, 10, -4 },
              { -7367, 10, -4 },
              { 5426, 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 "0092214100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 479987, 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 { 81316, 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 {
                  "10074138 170 18412829054179229681",
                  "10940486 97 18046652030659695894",
                  "11014199 57 18409453621695265268",
                  "11049842 53 17833298348909024662",
                  "11552529 35 18334848403423345098",
                  "11578080 2 17683229628393051317",
                  "12173636 292 18194686952140106869",
                  "12553582 1 18195544790332673655",
                  "12633257 1 16879656794286525128",
                  "12788726 201 18191607417243718799",
                  "12930653 34 18341892948552637790",
                  "13004483 165 18339367482608832979",
                  "13009979 54 18260554467153638734",
                  "13140716 1 18340207504775356869",
                  "14178342 30 18336548218277054414",
                  "14787075 74 17615706453897832269",
                  "14844126 61 18407762538863282803",
                  "15842332 3 17968681365913283980",
                  "15950262 2 14977454356964309003",
                  "17980427 26 17331952825475554221",
                  "19315092 285 16954463322186724968",
                  "20600515 1 18129123237321937833",
                  "21796203 349 17614317723510113139",
                  "22956985 138 17543902864246868755",
                  "23557571 272 18131356275874773576",
                  "3117164 225 17977373937924468194",
                  "392239 28 18265898132123916752",
                  "469060 322 18268167489785052825",
                  "6371380 46 17619912756016067510",
                  "653340 110 18411700967585991482",
                  "7097593 13 17972325018477310399",
                  "7288768 16 17486787272611822873",
                  "79837 15 18266744588800841907"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5062, 10, -1 },
                  { 1103, 10, -2 },
                  { 624, 10, -2 },
                  { 152, 10, -2 },
                  { 1514, 10, -2 },
                  { 38, 10, -2 },
                  { 48, 10, -2 },
                  { 292, 10, -2 },
                  { -535, 10, -2 },
                  { -1366, 10, -2 },
                  { -159, 10, -2 },
                  { 149, 10, -2 },
                  { -28, 10, -2 },
                  { -69, 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 { 1031115, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2967, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              13,
              28,
              27,
              10,
              11,
              20,
              25,
              21,
              33,
              4,
              17,
              9,
              7,
              15,
              32,
              3,
              12,
              24,
              31,
              22,
              30,
              16,
              6,
              5,
              29,
              26,
              2,
              23,
              19,
              34,
              18,
              14,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 1.67",
          "10 -0.65",
          "11 -0.57",
          "12 -0.25",
          "13 -0.65",
          "14 -0.51",
          "15 -0.57",
          "16 -0.88",
          "17 0.22",
          "18 0.28",
          "19 0.58",
          "2 -0.08",
          "22 0.63",
          "23 0.54",
          "24 0.14",
          "25 -0.11",
          "26 0.46",
          "27 0.34",
          "28 0.66",
          "3 -0.22",
          "36 0.37",
          "37 0.5",
          "38 0.15",
          "4 -0.57",
          "41 0.4",
          "42 0.4",
          "43 0.5",
          "5 -0.57",
          "6 -0.68",
          "7 -0.65",
          "8 -0.65",
          "9 -0.22"
        }
      },
      {
        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 { 96, 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 {
          "16",
          "1 10 acceptor",
          "1 11 acceptor",
          "1 13 donor",
          "1 14 acceptor",
          "1 16 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "3 10 11 28 anion",
          "3 15 16 26 cation",
          "3 17 20 21 hydrophobe",
          "4 1 6 7 8 anion",
          "4 12 17 18 19 rings",
          "5 2 15 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}