PC-Compounds ::= {
  {
    id {
      id cid 3052
    },
    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
      },
      element {
        o,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14
      },
      aid2 {
        9,
        5,
        6,
        9,
        7,
        8,
        10,
        9,
        11,
        12,
        7,
        15,
        16,
        8,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        13,
        26,
        27,
        14,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          33,
          34,
          35
        },
        conformers {
          {
            x {
              { -8974, 10, -4 },
              { 3616, 10, -4 },
              { 31185, 10, -4 },
              { -19281, 10, -4 },
              { 7768, 10, -4 },
              { 1419, 10, -3 },
              { 20582, 10, -4 },
              { 26699, 10, -4 },
              { -8241, 10, -4 },
              { 43368, 10, -4 },
              { -29077, 10, -4 },
              { -23305, 10, -4 },
              { -25476, 10, -4 },
              { -33054, 10, -4 },
              { 9411, 10, -4 },
              { 32, 10, -4 },
              { 10748, 10, -4 },
              { 1641, 10, -3 },
              { 18339, 10, -4 },
              { 23901, 10, -4 },
              { 34562, 10, -4 },
              { 24592, 10, -4 },
              { 51399, 10, -4 },
              { 4695, 10, -3 },
              { 41841, 10, -4 },
              { -39046, 10, -4 },
              { -29565, 10, -4 },
              { -27595, 10, -4 },
              { -14659, 10, -4 },
              { -15683, 10, -4 },
              { -25049, 10, -4 },
              { -3291, 10, -3 },
              { -28719, 10, -4 },
              { -42352, 10, -4 },
              { -35627, 10, -4 }
            },
            y {
              { -2528, 10, -4 },
              { -588, 10, -3 },
              { 14, 10, -3 },
              { 1013, 10, -4 },
              { -525, 10, -4 },
              { -12993, 10, -4 },
              { 7776, 10, -4 },
              { -4323, 10, -4 },
              { -2454, 10, -4 },
              { 8146, 10, -4 },
              { 10438, 10, -4 },
              { -6189, 10, -4 },
              { 24717, 10, -4 },
              { -17336, 10, -4 },
              { -9023, 10, -4 },
              { 5914, 10, -4 },
              { -16139, 10, -4 },
              { -22094, 10, -4 },
              { 16964, 10, -4 },
              { 10747, 10, -4 },
              { -10262, 10, -4 },
              { 4286, 10, -4 },
              { 2298, 10, -4 },
              { 11102, 10, -4 },
              { 17217, 10, -4 },
              { 8085, 10, -4 },
              { 9537, 10, -4 },
              { 931, 10, -4 },
              { -10879, 10, -4 },
              { 27441, 10, -4 },
              { 26076, 10, -4 },
              { 3166, 10, -3 },
              { -24424, 10, -4 },
              { -13537, 10, -4 },
              { -22838, 10, -4 }
            },
            z {
              { -19879, 10, -4 },
              { -891, 10, -4 },
              { 3943, 10, -4 },
              { 409, 10, -4 },
              { 12125, 10, -4 },
              { -805, 10, -3 },
              { 10695, 10, -4 },
              { -9337, 10, -4 },
              { -7523, 10, -4 },
              { 2825, 10, -4 },
              { -4811, 10, -4 },
              { 12472, 10, -4 },
              { -1265, 10, -4 },
              { 9287, 10, -4 },
              { 1885, 10, -3 },
              { 1639, 10, -3 },
              { -17955, 10, -4 },
              { -234, 10, -3 },
              { 5107, 10, -4 },
              { 20715, 10, -4 },
              { -14146, 10, -4 },
              { -15819, 10, -4 },
              { -1794, 10, -4 },
              { 12749, 10, -4 },
              { -3135, 10, -4 },
              { -948, 10, -4 },
              { -15718, 10, -4 },
              { 19602, 10, -4 },
              { 172, 10, -2 },
              { -5341, 10, -4 },
              { 9592, 10, -4 },
              { -5299, 10, -4 },
              { 215, 10, -3 },
              { 4948, 10, -4 },
              { 18395, 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 "00000BEC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 299341, 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 { 15223, 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 {
                  "11132069 177 16732980916585441860",
                  "12251169 10 17022904523295403957",
                  "12932764 1 17846771932020607322",
                  "13214271 11 18410006650210721484",
                  "13296909 8 18186241731970280829",
                  "13675066 3 18201148889508912970",
                  "13764800 53 18335705996828649673",
                  "13839132 238 18262801740129634049",
                  "14144814 61 16128655241057249082",
                  "14289901 80 18187652431068850746",
                  "14993402 34 15985100799505737428",
                  "15219456 202 18342463603497695618",
                  "15279308 16 18412544275739606633",
                  "15775835 57 17561076990780064589",
                  "16945 1 18341054106910834759",
                  "17844478 74 18271814548426982539",
                  "18186145 218 17131831019162480648",
                  "18219364 16 17704071797960694297",
                  "19010151 120 16153708781642846743",
                  "19026448 4 18409736144849484014",
                  "200 152 14779536941577274106",
                  "20645477 70 17417250914338448510",
                  "20653085 51 17702095868682294517",
                  "20671657 53 16299235786068133351",
                  "20715346 28 18272658921701533831",
                  "22112679 90 16805621264755525759",
                  "22802520 49 18127138480577365956",
                  "23402539 116 18040993007441174435",
                  "23493267 7 18338797810471969848",
                  "23557571 272 18335711554136301560",
                  "25 1 17560805446268707110",
                  "3248919 1 18040716943822297151",
                  "3286 77 17823135782219330932",
                  "6049 1 18271542904519668566",
                  "63268167 104 17275098401657213474",
                  "81228 2 18114477694989541177"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 2673, 10, -1 },
                  { 642, 10, -2 },
                  { 168, 10, -2 },
                  { 139, 10, -2 },
                  { 314, 10, -2 },
                  { 68, 10, -2 },
                  { -22, 10, -2 },
                  { 104, 10, -2 },
                  { 109, 10, -2 },
                  { -183, 10, -2 },
                  { 9, 10, -2 },
                  { -8, 10, -2 },
                  { -22, 10, -2 },
                  { 103, 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 { 514166, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1636, 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,
              17,
              7,
              11,
              10,
              13,
              6,
              4,
              19,
              3,
              14,
              16,
              12,
              8,
              9,
              18,
              2,
              15,
              5,
              20
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 -0.57",
          "10 0.27",
          "11 0.3",
          "12 0.3",
          "2 -0.66",
          "3 -0.81",
          "4 -0.66",
          "5 0.3",
          "6 0.3",
          "7 0.27",
          "8 0.27",
          "9 0.69"
        }
      },
      {
        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 { 52, 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 {
          "3",
          "1 1 acceptor",
          "1 3 cation",
          "6 2 3 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      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
    }
  }
}