PC-Compounds ::= {
  {
    id {
      id cid 9821061
    },
    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
      },
      element {
        br,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        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,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24
      },
      aid2 {
        16,
        7,
        13,
        26,
        7,
        9,
        8,
        9,
        23,
        24,
        7,
        8,
        10,
        12,
        11,
        14,
        25,
        16,
        17,
        15,
        27,
        20,
        21,
        15,
        28,
        29,
        18,
        19,
        30,
        22,
        31,
        22,
        32,
        23,
        33,
        24,
        34,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37
        },
        conformers {
          {
            x {
              { 20274, 10, -4 },
              { -21811, 10, -4 },
              { 84, 10, -3 },
              { 17912, 10, -4 },
              { -43075, 10, -4 },
              { -5061, 10, -4 },
              { -8255, 10, -4 },
              { 8568, 10, -4 },
              { 13541, 10, -4 },
              { -14743, 10, -4 },
              { 23604, 10, -4 },
              { 12153, 10, -4 },
              { -28911, 10, -4 },
              { -1088, 10, -3 },
              { 2584, 10, -4 },
              { 277, 10, -2 },
              { 2945, 10, -3 },
              { 37488, 10, -4 },
              { 3924, 10, -3 },
              { -39827, 10, -4 },
              { -2511, 10, -3 },
              { 43258, 10, -4 },
              { -46498, 10, -4 },
              { -32441, 10, -4 },
              { -25346, 10, -4 },
              { -26753, 10, -4 },
              { 22626, 10, -4 },
              { -18328, 10, -4 },
              { 5686, 10, -4 },
              { 26457, 10, -4 },
              { 40758, 10, -4 },
              { 43734, 10, -4 },
              { -43097, 10, -4 },
              { -16766, 10, -4 },
              { 50881, 10, -4 },
              { -55052, 10, -4 },
              { -29881, 10, -4 }
            },
            y {
              { -11636, 10, -4 },
              { 4369, 10, -4 },
              { -1853, 10, -4 },
              { 14679, 10, -4 },
              { -30834, 10, -4 },
              { 21434, 10, -4 },
              { 8061, 10, -4 },
              { 24338, 10, -4 },
              { 211, 10, -3 },
              { 31614, 10, -4 },
              { -8175, 10, -4 },
              { 37613, 10, -4 },
              { -7383, 10, -4 },
              { 44795, 10, -4 },
              { 47794, 10, -4 },
              { -15171, 10, -4 },
              { -11233, 10, -4 },
              { -25065, 10, -4 },
              { -21128, 10, -4 },
              { -11136, 10, -4 },
              { -15414, 10, -4 },
              { -28044, 10, -4 },
              { -22823, 10, -4 },
              { -26911, 10, -4 },
              { 29597, 10, -4 },
              { 10557, 10, -4 },
              { 40226, 10, -4 },
              { 52685, 10, -4 },
              { 58057, 10, -4 },
              { -5957, 10, -4 },
              { -30568, 10, -4 },
              { -23448, 10, -4 },
              { -5161, 10, -4 },
              { -12875, 10, -4 },
              { -35748, 10, -4 },
              { -26156, 10, -4 },
              { -33464, 10, -4 }
            },
            z {
              { 2602, 10, -3 },
              { -5262, 10, -4 },
              { -39, 10, -2 },
              { 88, 10, -4 },
              { 3496, 10, -4 },
              { -1232, 10, -4 },
              { -3413, 10, -4 },
              { 515, 10, -4 },
              { -2097, 10, -4 },
              { -766, 10, -4 },
              { -254, 10, -3 },
              { 272, 10, -3 },
              { -2336, 10, -4 },
              { 1453, 10, -4 },
              { 3197, 10, -4 },
              { 8883, 10, -4 },
              { -14888, 10, -4 },
              { 7965, 10, -4 },
              { -15806, 10, -4 },
              { -1014, 10, -3 },
              { 8397, 10, -4 },
              { -438, 10, -3 },
              { -6842, 10, -4 },
              { 10865, 10, -4 },
              { -2008, 10, -4 },
              { -11633, 10, -4 },
              { 4119, 10, -4 },
              { 1839, 10, -4 },
              { 4939, 10, -4 },
              { -2392, 10, -3 },
              { 16752, 10, -4 },
              { -25417, 10, -4 },
              { -18587, 10, -4 },
              { 14847, 10, -4 },
              { -5097, 10, -4 },
              { -12626, 10, -4 },
              { 19126, 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 "0095DB8500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 899637, 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 { 45843, 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 {
                  "10411042 1 18411982455373595103",
                  "1100329 8 18338233739981132793",
                  "114674 6 17899699247753998651",
                  "11578080 2 17387102370003375228",
                  "12107183 9 18270700718349140819",
                  "12160290 23 17899411983118784785",
                  "12363563 72 18411703179420198511",
                  "12553582 1 18336549322194471323",
                  "12707595 3 18336828683920970551",
                  "12788726 201 18118687617110891243",
                  "13140716 1 18340486673122495025",
                  "13533116 47 18121226635090648539",
                  "138480 1 14807977523574171479",
                  "13955234 65 17980488085419020931",
                  "14251757 5 18191876630099004759",
                  "14787075 74 18114748247859201490",
                  "14844126 61 18047471123624542546",
                  "14863182 85 17541951226833808781",
                  "14866123 147 17978509737509466139",
                  "15042514 8 18123477076945166141",
                  "15842332 3 17607536730712003822",
                  "15927050 60 17042039638409544680",
                  "16752209 62 17903347122291703281",
                  "1813 80 18272943725320499775",
                  "20028762 73 17984981489232465157",
                  "20101258 96 18268166304685438068",
                  "20505436 4 17176617168688384778",
                  "20600515 1 17828162607368410468",
                  "20645477 70 18122618624979062215",
                  "20832881 197 18333730213563079947",
                  "21120745 212 18268449974454150148",
                  "21133410 32 16083654519756837050",
                  "21197605 99 16750726256970036611",
                  "21452121 199 18410007749891102292",
                  "22849339 104 17766018102976556006",
                  "23557571 272 18126837214955585170",
                  "23559900 14 18338790238851172175",
                  "23728640 28 17832147121400461544",
                  "238918 7 16820538626551261122",
                  "3091708 16 9137491945347322165",
                  "3421961 26 18268149932196265719",
                  "5309563 4 18340771549797524982",
                  "613672 6 18339623595223710863",
                  "621550 5 17703800167603186842",
                  "6669772 16 17693950995950661828",
                  "6679774 75 16530616604916827475",
                  "81228 2 18126835002594370413",
                  "9709674 26 18192146212797049991",
                  "9981440 41 17112699185499611920"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47993, 10, -2 },
                  { 777, 10, -2 },
                  { 61, 10, -1 },
                  { 144, 10, -2 },
                  { 84, 10, -2 },
                  { 759, 10, -2 },
                  { 64, 10, -2 },
                  { -1154, 10, -2 },
                  { -158, 10, -2 },
                  { -433, 10, -2 },
                  { 79, 10, -2 },
                  { 127, 10, -2 },
                  { -103, 10, -2 },
                  { 32, 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 { 1057505, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2631, 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 "2012.02.08"
            },
            value ivec {
              1,
              40,
              7,
              27,
              12,
              16,
              11,
              28,
              38,
              6,
              32,
              33,
              2,
              18,
              26,
              5,
              21,
              25,
              23,
              22,
              34,
              10,
              31,
              39,
              30,
              37,
              9,
              3,
              36,
              17,
              35,
              4,
              15,
              24,
              29,
              8,
              20,
              19,
              13,
              14
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.11",
          "10 -0.15",
          "12 -0.15",
          "13 0.1",
          "14 -0.15",
          "15 -0.15",
          "16 0.11",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.6",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.16",
          "24 0.16",
          "25 0.15",
          "26 0.4",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.62",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.62",
          "5 -0.62",
          "7 0.41",
          "8 0.31",
          "9 0.62"
        }
      },
      {
        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 { 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 {
          "9",
          "1 1 hydrophobe",
          "1 2 donor",
          "1 5 acceptor",
          "3 2 3 7 cation",
          "3 3 4 9 cation",
          "6 11 16 17 18 19 22 rings",
          "6 3 4 6 7 8 9 rings",
          "6 5 13 20 21 23 24 rings",
          "6 6 8 10 12 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 4
    }
  }
}