PC-Compounds ::= {
  {
    id {
      id cid 5747670
    },
    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
      },
      element {
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        13
      },
      aid2 {
        3,
        10,
        4,
        5,
        23,
        12,
        6,
        8,
        14,
        7,
        9,
        15,
        7,
        10,
        16,
        17,
        18,
        9,
        19,
        20,
        21,
        22,
        11,
        12,
        24,
        13,
        25,
        26,
        27
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 2,
        top 6,
        bottom 8,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 2,
        top 9,
        bottom 7,
        below 15,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 4,
        top 10,
        bottom 7,
        below 16,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          4,
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          8,
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          11,
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          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27
        },
        conformers {
          {
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              { 14498, 10, -4 },
              { 25346, 10, -4 },
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              { -19979, 10, -4 },
              { -30278, 10, -4 },
              { -44773, 10, -4 },
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              { 6888, 10, -4 },
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              { 6878, 10, -4 },
              { 26446, 10, -4 },
              { 33459, 10, -4 },
              { 44614, 10, -4 },
              { 37147, 10, -4 },
              { 26274, 10, -4 },
              { -20705, 10, -4 },
              { -47034, 10, -4 },
              { -48911, 10, -4 },
              { -49932, 10, -4 }
            },
            y {
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              { -17644, 10, -4 },
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              { -54, 10, -3 },
              { 867, 10, -3 },
              { -11868, 10, -4 },
              { 2027, 10, -3 },
              { 14018, 10, -4 },
              { 288, 10, -3 },
              { -3171, 10, -4 }
            },
            z {
              { -284, 10, -3 },
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              { -4044, 10, -4 },
              { -9094, 10, -4 },
              { 5371, 10, -4 },
              { 3754, 10, -4 },
              { 13521, 10, -4 },
              { -7409, 10, -4 },
              { 3044, 10, -4 },
              { 1822, 10, -4 },
              { 3801, 10, -4 },
              { -2, 10, -3 },
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              { 9232, 10, -4 },
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              { 22724, 10, -4 },
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              { -406, 10, -3 },
              { -1679, 10, -3 },
              { -1048, 10, -4 },
              { 12197, 10, -4 },
              { -14967, 10, -4 },
              { 7441, 10, -4 },
              { 355, 10, -3 },
              { -1007, 10, -3 },
              { 6588, 10, -4 }
            },
            data {
              {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0057B3D600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 213004, 10, -4 }
              },
              {
                urn {
                  label "Feature",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25371, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "23402539 116 18340758303975907244",
                  "23402655 69 18113897143759312261",
                  "23559900 14 18060699494685350490",
                  "3248919 1 18343022177053314193",
                  "4047638 21 18408045125830301544",
                  "474 4 17678183895707054428",
                  "57812782 119 11963386362291667369",
                  "7364860 26 18341612573488195498",
                  "77492 1 18261109673090939129"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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              },
              {
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                },
                value fval { 545553, 10, -3 }
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              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1429, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
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            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
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              datatype uintvec,
              release "2010.07.16"
            },
            value ivec {
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          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "2 -0.9",
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          "3 -0.41",
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          "6 0.18"
        }
      },
      {
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        value fval { 2, 10, 0 }
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      {
        urn {
          label "Features",
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          parameters "ImplicitMillsDean merged",
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          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 2 donor",
          "1 3 acceptor",
          "5 1 3 10 11 12 rings",
          "7 2 4 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      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
    }
  }
}