PC-Compounds ::= {
  {
    id {
      id cid 3677
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12
      },
      aid2 {
        2,
        7,
        21,
        3,
        4,
        5,
        6,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        8,
        9,
        22,
        23,
        24,
        10,
        25,
        11,
        26,
        12,
        27,
        12,
        28,
        29
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 31107, 10, -4 },
              { 17536, 10, -4 },
              { 7476, 10, -4 },
              { 16971, 10, -4 },
              { 15597, 10, -4 },
              { -7122, 10, -4 },
              { 33905, 10, -4 },
              { -14673, 10, -4 },
              { -12656, 10, -4 },
              { -28143, 10, -4 },
              { -26127, 10, -4 },
              { -3387, 10, -3 },
              { 9411, 10, -4 },
              { 8672, 10, -4 },
              { 828, 10, -3 },
              { 25772, 10, -4 },
              { 15974, 10, -4 },
              { 6049, 10, -4 },
              { 23478, 10, -4 },
              { 15838, 10, -4 },
              { 32, 10, -1 },
              { 28422, 10, -4 },
              { 44437, 10, -4 },
              { 33248, 10, -4 },
              { -10319, 10, -4 },
              { -6747, 10, -4 },
              { -34173, 10, -4 },
              { -3059, 10, -3 },
              { -44359, 10, -4 }
            },
            y {
              { -2518, 10, -4 },
              { -3279, 10, -4 },
              { 328, 10, -4 },
              { 6616, 10, -4 },
              { -17594, 10, -4 },
              { 637, 10, -4 },
              { 10961, 10, -4 },
              { -10924, 10, -4 },
              { 1247, 10, -3 },
              { -10642, 10, -4 },
              { 12751, 10, -4 },
              { 1194, 10, -4 },
              { 10227, 10, -4 },
              { -6644, 10, -4 },
              { 4516, 10, -4 },
              { 5755, 10, -4 },
              { 17062, 10, -4 },
              { -18735, 10, -4 },
              { -2034, 10, -3 },
              { -24889, 10, -4 },
              { -9027, 10, -4 },
              { 13945, 10, -4 },
              { 11112, 10, -4 },
              { 18746, 10, -4 },
              { -20188, 10, -4 },
              { 21544, 10, -4 },
              { -19638, 10, -4 },
              { 21969, 10, -4 },
              { 1414, 10, -4 }
            },
            z {
              { -2944, 10, -4 },
              { 2743, 10, -4 },
              { -8504, 10, -4 },
              { 14462, 10, -4 },
              { 7927, 10, -4 },
              { -4595, 10, -4 },
              { -7519, 10, -4 },
              { -5687, 10, -4 },
              { 6, 10, -4 },
              { -2078, 10, -4 },
              { 3616, 10, -4 },
              { 2574, 10, -4 },
              { -12775, 10, -4 },
              { -16927, 10, -4 },
              { 20821, 10, -4 },
              { 20957, 10, -4 },
              { 11342, 10, -4 },
              { 13168, 10, -4 },
              { 15045, 10, -4 },
              { -252, 10, -4 },
              { -10743, 10, -4 },
              { -16486, 10, -4 },
              { -10606, 10, -4 },
              { 114, 10, -4 },
              { -9318, 10, -4 },
              { 83, 10, -3 },
              { -2894, 10, -4 },
              { 7232, 10, -4 },
              { 5383, 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 "00000E5D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 315238, 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 { 20297, 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 {
                  "10219947 1 17022903471313116718",
                  "10857977 72 18271801354609241385",
                  "11062470 55 16298384669314800885",
                  "12346645 44 18335985341501269556",
                  "12932764 1 18059847372572456903",
                  "13296908 3 15502652667896102075",
                  "13380535 21 18343029852033576999",
                  "14144814 61 18411135814303031033",
                  "14325111 11 18411421682873101517",
                  "15279307 12 18335420162112246683",
                  "15669948 3 18272083920376030071",
                  "15775835 57 18341055129334408953",
                  "16945 1 18339629131499053251",
                  "19422 9 18410296895537037198",
                  "201361 129 18336271141430932666",
                  "20233049 118 17845935126462977896",
                  "20645464 45 17274805974350406818",
                  "20871998 184 18059580247440562103",
                  "21061003 4 15068631473696496101",
                  "21730867 7 14345792734440432760",
                  "22445834 79 18261389984274171363",
                  "23235685 24 17967812773138873258",
                  "23236772 104 18260550051900618115",
                  "23552423 10 18261106314474252683",
                  "3248919 1 18187633696173624451",
                  "369184 2 18342165644947991411",
                  "7364860 26 18340487747233642638",
                  "74978 22 11599715207755807084",
                  "8030462 33 18341036467648909679",
                  "81228 2 15479536681610418975"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 24197, 10, -2 },
                  { 556, 10, -2 },
                  { 15, 10, -1 },
                  { 103, 10, -2 },
                  { 19, 10, -2 },
                  { 21, 10, -2 },
                  { -18, 10, -2 },
                  { -71, 10, -2 },
                  { 2, 10, -1 },
                  { -7, 10, -2 },
                  { -16, 10, -2 },
                  { 52, 10, -2 },
                  { -6, 10, -2 },
                  { -53, 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 { 487858, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1432, 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 {
              1,
              4,
              5,
              2,
              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 {
          "16",
          "1 -0.9",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "2 0.27",
          "21 0.36",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 0.14",
          "6 -0.14",
          "7 0.27",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 { 3, 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 {
          "4",
          "1 1 cation",
          "1 1 donor",
          "3 2 4 5 hydrophobe",
          "6 6 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      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 1
    }
  }
}