PC-Compounds ::= {
  {
    id {
      id cid 65434361
    },
    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
      },
      element {
        f,
        o,
        o,
        n,
        n,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        19
      },
      aid2 {
        10,
        8,
        19,
        9,
        7,
        9,
        20,
        14,
        28,
        29,
        8,
        9,
        10,
        11,
        12,
        13,
        15,
        14,
        21,
        17,
        22,
        16,
        23,
        18,
        16,
        24,
        25,
        18,
        26,
        27,
        30,
        31,
        32
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -7436, 10, -4 },
              { -28202, 10, -4 },
              { -4054, 10, -4 },
              { 6647, 10, -4 },
              { 53442, 10, -4 },
              { -17441, 10, -4 },
              { 20353, 10, -4 },
              { -28866, 10, -4 },
              { -4493, 10, -4 },
              { -18343, 10, -4 },
              { 30095, 10, -4 },
              { 24108, 10, -4 },
              { -41194, 10, -4 },
              { 43589, 10, -4 },
              { -30671, 10, -4 },
              { -42096, 10, -4 },
              { 37604, 10, -4 },
              { 47344, 10, -4 },
              { -40388, 10, -4 },
              { 4962, 10, -4 },
              { 27177, 10, -4 },
              { 1717, 10, -3 },
              { -50489, 10, -4 },
              { -31371, 10, -4 },
              { -51689, 10, -4 },
              { 40541, 10, -4 },
              { 57827, 10, -4 },
              { 63227, 10, -4 },
              { 50731, 10, -4 },
              { -38003, 10, -4 },
              { -44511, 10, -4 },
              { -47638, 10, -4 }
            },
            y {
              { -22887, 10, -4 },
              { 1911, 10, -3 },
              { 1633, 10, -3 },
              { -306, 10, -3 },
              { -14498, 10, -4 },
              { -1825, 10, -4 },
              { 475, 10, -4 },
              { 5599, 10, -4 },
              { 4694, 10, -4 },
              { -15645, 10, -4 },
              { -8704, 10, -4 },
              { 13141, 10, -4 },
              { -796, 10, -4 },
              { -5219, 10, -4 },
              { -22039, 10, -4 },
              { -14614, 10, -4 },
              { 16625, 10, -4 },
              { 7447, 10, -4 },
              { 25867, 10, -4 },
              { -1244, 10, -3 },
              { -18586, 10, -4 },
              { 20781, 10, -4 },
              { 4294, 10, -4 },
              { -32797, 10, -4 },
              { -19606, 10, -4 },
              { 26484, 10, -4 },
              { 10283, 10, -4 },
              { -11972, 10, -4 },
              { -23682, 10, -4 },
              { 36509, 10, -4 },
              { 22646, 10, -4 },
              { 24991, 10, -4 }
            },
            z {
              { -589, 10, -3 },
              { 3313, 10, -4 },
              { -7011, 10, -4 },
              { 744, 10, -4 },
              { 7528, 10, -4 },
              { -1327, 10, -4 },
              { 185, 10, -4 },
              { 1661, 10, -4 },
              { -2731, 10, -4 },
              { -3002, 10, -4 },
              { 4111, 10, -4 },
              { -4295, 10, -4 },
              { 2973, 10, -4 },
              { 3559, 10, -4 },
              { -169, 10, -3 },
              { 1296, 10, -4 },
              { -4851, 10, -4 },
              { -922, 10, -4 },
              { 6348, 10, -4 },
              { 4304, 10, -4 },
              { 7604, 10, -4 },
              { -7499, 10, -4 },
              { 5274, 10, -4 },
              { -2997, 10, -4 },
              { 2312, 10, -4 },
              { -8339, 10, -4 },
              { -1399, 10, -4 },
              { 7131, 10, -4 },
              { 1078, 10, -3 },
              { 7332, 10, -4 },
              { 15971, 10, -4 },
              { -1816, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03E672F900000009"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 780505, 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 { 3553, 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 {
                  "10595046 47 18336829813866134260",
                  "10616163 171 18339927120604541798",
                  "11405975 8 18410291389605215880",
                  "12107183 9 18048876291058241026",
                  "12173636 292 18342453768254592693",
                  "12236239 1 18186802495727209259",
                  "12251169 10 18411138043290843988",
                  "12390115 104 17986974989369739985",
                  "12670546 56 18340482356637917584",
                  "13167823 11 18407759252949530666",
                  "13583140 156 17203034232034878834",
                  "13675066 3 17918270939965927478",
                  "13862211 1 18269835471259678535",
                  "14420673 8 18194404381957928098",
                  "15042514 8 18268432519981612343",
                  "15196674 1 18408885144260936436",
                  "15442244 35 18408886252246681676",
                  "17492 89 18410014355572604058",
                  "17804303 29 18271809076828538339",
                  "17844677 252 18341339958907716808",
                  "1813 80 17240487983534042334",
                  "18186145 218 16805316730120378218",
                  "19050596 39 18408321094864459200",
                  "19422 9 18334576871237531964",
                  "200 152 18336824290015939151",
                  "20281475 54 18335416889784523340",
                  "20510252 161 18201728361906077393",
                  "21065198 48 18408323302456712668",
                  "21065198 57 18413106169384300256",
                  "21267235 1 18335991938497546938",
                  "2306618 200 18060147548332575699",
                  "23402539 116 18272081726095822997",
                  "23503953 91 18410288078217176576",
                  "23557571 272 18130520690129826844",
                  "23559900 14 18270674384928916904",
                  "312423 11 18114190760640009212",
                  "335352 9 18266177240795271260",
                  "4214541 1 18410573972382827672",
                  "474 4 17460318986999838564",
                  "5104073 3 18408601466129722496",
                  "559249 180 18337104558344417994",
                  "573450 72 18410288107965163642",
                  "633830 44 16588026801348927276",
                  "77779 3 18410013256070713720",
                  "9709674 26 18411426124123123286"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 36204, 10, -2 },
                  { 1072, 10, -2 },
                  { 243, 10, -2 },
                  { 74, 10, -2 },
                  { 704, 10, -2 },
                  { 33, 10, -2 },
                  { 1, 10, -2 },
                  { -22, 10, -2 },
                  { 18, 10, -1 },
                  { -213, 10, -2 },
                  { 3, 10, -2 },
                  { 11, 10, -2 },
                  { 4, 10, -2 },
                  { -121, 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 { 782213, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1988, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              9,
              5,
              33,
              19,
              2,
              29,
              14,
              22,
              34,
              25,
              30,
              11,
              1,
              6,
              13,
              26,
              20,
              18,
              10,
              28,
              16,
              3,
              8,
              24,
              31,
              23,
              27,
              17,
              12,
              32,
              7,
              15,
              4,
              21
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.19",
          "10 0.19",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 0.1",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.28",
          "2 -0.36",
          "20 0.37",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.4",
          "29 0.4",
          "3 -0.57",
          "4 -0.55",
          "5 -0.9",
          "6 0.09",
          "7 0.12",
          "8 0.08",
          "9 0.54"
        }
      },
      {
        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 { 4, 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 {
          "7",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 cation",
          "1 5 donor",
          "6 6 8 10 13 15 16 rings",
          "6 7 11 12 14 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}