PC-Compounds ::= {
  {
    id {
      id cid 53431158
    },
    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 {
        o,
        o,
        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,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16
      },
      aid2 {
        11,
        11,
        4,
        5,
        8,
        17,
        6,
        18,
        19,
        7,
        20,
        21,
        9,
        22,
        23,
        9,
        24,
        25,
        10,
        11,
        26,
        27,
        28,
        12,
        13,
        14,
        29,
        15,
        30,
        16,
        31,
        16,
        32,
        33
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 3,
        top 10,
        bottom 11,
        below 26,
        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 {
              { -2963, 10, -4 },
              { -18, 10, -3 },
              { 12292, 10, -4 },
              { 25274, 10, -4 },
              { 13225, 10, -4 },
              { 37468, 10, -4 },
              { 2544, 10, -3 },
              { 314, 10, -4 },
              { 38313, 10, -4 },
              { -12703, 10, -4 },
              { -1111, 10, -4 },
              { -22782, 10, -4 },
              { -14599, 10, -4 },
              { -34759, 10, -4 },
              { -26574, 10, -4 },
              { -36654, 10, -4 },
              { 11472, 10, -4 },
              { 26552, 10, -4 },
              { 24919, 10, -4 },
              { 4414, 10, -4 },
              { 13879, 10, -4 },
              { 46583, 10, -4 },
              { 36965, 10, -4 },
              { 24227, 10, -4 },
              { 26143, 10, -4 },
              { 172, 10, -3 },
              { 46765, 10, -4 },
              { 40274, 10, -4 },
              { -21443, 10, -4 },
              { -7211, 10, -4 },
              { -42611, 10, -4 },
              { -28086, 10, -4 },
              { -45986, 10, -4 }
            },
            y {
              { 22242, 10, -4 },
              { 31248, 10, -4 },
              { -232, 10, -4 },
              { 769, 10, -3 },
              { -14061, 10, -4 },
              { -103, 10, -4 },
              { -21817, 10, -4 },
              { 7534, 10, -4 },
              { -13876, 10, -4 },
              { 107, 10, -4 },
              { 21755, 10, -4 },
              { 584, 10, -4 },
              { -7205, 10, -4 },
              { -6254, 10, -4 },
              { -14043, 10, -4 },
              { -13567, 10, -4 },
              { -1593, 10, -4 },
              { 10079, 10, -4 },
              { 17227, 10, -4 },
              { -20237, 10, -4 },
              { -12932, 10, -4 },
              { 5569, 10, -4 },
              { -1232, 10, -4 },
              { -24224, 10, -4 },
              { -31345, 10, -4 },
              { 8549, 10, -4 },
              { -19434, 10, -4 },
              { -12729, 10, -4 },
              { 6259, 10, -4 },
              { -7641, 10, -4 },
              { -5877, 10, -4 },
              { -19682, 10, -4 },
              { -18876, 10, -4 }
            },
            z {
              { -13933, 10, -4 },
              { 6854, 10, -4 },
              { -112, 10, -3 },
              { 943, 10, -4 },
              { 5466, 10, -4 },
              { -3932, 10, -4 },
              { 586, 10, -4 },
              { 4314, 10, -4 },
              { 257, 10, -3 },
              { 204, 10, -3 },
              { -1421, 10, -4 },
              { 11669, 10, -4 },
              { -9685, 10, -4 },
              { 9576, 10, -4 },
              { -1178, 10, -3 },
              { -2149, 10, -4 },
              { -11974, 10, -4 },
              { 1158, 10, -3 },
              { -4443, 10, -4 },
              { 3503, 10, -4 },
              { 16369, 10, -4 },
              { -1731, 10, -4 },
              { -14832, 10, -4 },
              { -10048, 10, -4 },
              { 5955, 10, -4 },
              { 15183, 10, -4 },
              { -1644, 10, -4 },
              { 13302, 10, -4 },
              { 2084, 10, -3 },
              { -17608, 10, -4 },
              { 1707, 10, -3 },
              { -20939, 10, -4 },
              { -3789, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "032F4B7600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 355425, 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 { 25427, 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 {
                  "10618630 7 18408605833837174546",
                  "11132069 177 18131063810314226826",
                  "11578080 2 17844218857447431961",
                  "11806522 49 18127405880893513087",
                  "12119455 92 11959734828436349987",
                  "12553582 1 18412543210714623062",
                  "13132413 78 18343309188354113457",
                  "13583140 156 13614230460638241903",
                  "15375462 189 18341899609920040594",
                  "15906896 17 17769082450199165301",
                  "16945 1 18268141144529517929",
                  "1813 80 18339098041412613110",
                  "18186145 218 16515402967037777566",
                  "19422 9 18202007637474709178",
                  "200 152 18187361009000889626",
                  "20361792 2 18411411830360711735",
                  "20645477 70 18047176734219541255",
                  "20871998 184 18127413345451565677",
                  "21061003 4 18334296500178283659",
                  "21296965 67 18409727361345860629",
                  "21339142 126 18340484444065844042",
                  "21501502 16 18190185573026399104",
                  "22112679 90 18058746787192469793",
                  "22445834 79 18200316649047610603",
                  "2255824 54 18124034799654356341",
                  "232386 152 17274265083765749063",
                  "23388829 49 18412269457930679620",
                  "23402539 116 18260827073339380986",
                  "23419403 2 14503605638137700163",
                  "23463225 33 18343024384534966950",
                  "23526113 38 17458893929440112395",
                  "23557571 272 18341335479304124670",
                  "23598291 2 18057611069280370349",
                  "25610 137 18261398840665319678",
                  "2748010 2 18339061718927119812",
                  "34934 24 18410856516917152121",
                  "6992083 37 18130515184145127515",
                  "7364860 26 18054506078276310065",
                  "77492 1 17987807426639609267",
                  "81228 2 18189895305619079208",
                  "83771 10 18409450288621016099"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 31753, 10, -2 },
                  { 621, 10, -2 },
                  { 253, 10, -2 },
                  { 107, 10, -2 },
                  { 107, 10, -2 },
                  { 17, 10, -1 },
                  { -11, 10, -2 },
                  { -394, 10, -2 },
                  { 28, 10, -2 },
                  { 52, 10, -2 },
                  { -13, 10, -2 },
                  { -68, 10, -2 },
                  { 6, 10, -2 },
                  { -44, 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 { 663592, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1777, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              8,
              17,
              22,
              10,
              14,
              21,
              7,
              5,
              9,
              19,
              18,
              15,
              23,
              16,
              25,
              6,
              4,
              20,
              24,
              3,
              11,
              2,
              12,
              13
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "15",
          "1 -0.9",
          "10 -0.14",
          "11 0.91",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "2 -0.9",
          "29 0.15",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "8 0.04"
        }
      },
      {
        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 { 42, 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 {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "3 1 2 11 anion",
          "6 10 12 13 14 15 16 rings",
          "6 3 4 5 6 7 9 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
    }
  }
}