PC-Compounds ::= {
  {
    id {
      id cid 90495
    },
    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,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13
      },
      aid2 {
        6,
        14,
        7,
        15,
        14,
        15,
        14,
        15,
        8,
        9,
        10,
        11,
        12,
        13,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
      }
    },
    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 {
              { -21947, 10, -4 },
              { 21918, 10, -4 },
              { 2, 10, -4 },
              { -12984, 10, -4 },
              { 12988, 10, -4 },
              { -35105, 10, -4 },
              { 35111, 10, -4 },
              { -3676, 10, -3 },
              { -45003, 10, -4 },
              { -36837, 10, -4 },
              { 36785, 10, -4 },
              { 45008, 10, -4 },
              { 36822, 10, -4 },
              { -11689, 10, -4 },
              { 11692, 10, -4 },
              { -32804, 10, -4 },
              { -47369, 10, -4 },
              { -31882, 10, -4 },
              { -4351, 10, -3 },
              { -43468, 10, -4 },
              { -55385, 10, -4 },
              { -31809, 10, -4 },
              { -47443, 10, -4 },
              { -33069, 10, -4 },
              { 32841, 10, -4 },
              { 47397, 10, -4 },
              { 31906, 10, -4 },
              { 43499, 10, -4 },
              { 43484, 10, -4 },
              { 55389, 10, -4 },
              { 31795, 10, -4 },
              { 47425, 10, -4 },
              { 33038, 10, -4 }
            },
            y {
              { 7834, 10, -4 },
              { 7847, 10, -4 },
              { 5851, 10, -4 },
              { -13348, 10, -4 },
              { -13348, 10, -4 },
              { 2284, 10, -4 },
              { 2283, 10, -4 },
              { -6267, 10, -4 },
              { 13913, 10, -4 },
              { -6165, 10, -4 },
              { -6292, 10, -4 },
              { 13913, 10, -4 },
              { -6141, 10, -4 },
              { -1182, 10, -4 },
              { -1183, 10, -4 },
              { -11, 10, -2 },
              { -8364, 10, -4 },
              { -16035, 10, -4 },
              { 20342, 10, -4 },
              { 20263, 10, -4 },
              { 10436, 10, -4 },
              { -15863, 10, -4 },
              { -8379, 10, -4 },
              { -854, 10, -4 },
              { -1142, 10, -4 },
              { -8392, 10, -4 },
              { -16059, 10, -4 },
              { 20358, 10, -4 },
              { 20246, 10, -4 },
              { 10437, 10, -4 },
              { -15839, 10, -4 },
              { -8351, 10, -4 },
              { -813, 10, -4 }
            },
            z {
              { -12, 10, -4 },
              { -12, 10, -4 },
              { -18, 10, -4 },
              { 2, 10, -4 },
              { 1, 10, -4 },
              { 4, 10, -4 },
              { 4, 10, -4 },
              { 12559, 10, -4 },
              { 79, 10, -4 },
              { -12609, 10, -4 },
              { -12532, 10, -4 },
              { -79, 10, -4 },
              { 12636, 10, -4 },
              { -11, 10, -4 },
              { -11, 10, -4 },
              { 2138, 10, -3 },
              { 1438, 10, -3 },
              { 12084, 10, -4 },
              { -8672, 10, -4 },
              { 8881, 10, -4 },
              { 88, 10, -4 },
              { -12313, 10, -4 },
              { -14304, 10, -4 },
              { -21429, 10, -4 },
              { -21369, 10, -4 },
              { -14334, 10, -4 },
              { -12045, 10, -4 },
              { 8658, 10, -4 },
              { -8895, 10, -4 },
              { -65, 10, -4 },
              { 1235, 10, -3 },
              { 14353, 10, -4 },
              { 21438, 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 "0001617F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 460883, 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 { 10149, 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 {
                  "10014705 185 18411133611549674493",
                  "10680689 15 18272375278167128733",
                  "11132069 177 18060413608159989909",
                  "11401426 45 18273207591141948777",
                  "11543360 7 16988556948232412700",
                  "13214271 11 18333733529077002085",
                  "13675066 3 18411142445642982265",
                  "13760787 19 17313392222546623682",
                  "13760787 5 18259697891544553430",
                  "14123238 8 18261393381366247573",
                  "14144814 61 18333449828763926200",
                  "15375358 24 18411139134133604142",
                  "17834072 33 17560515204715236317",
                  "18186145 218 17385725768375685674",
                  "200 152 18131344233361105421",
                  "20279233 1 18410578383198209090",
                  "20645477 70 17560810892266341590",
                  "22485316 2 18410571790423182375",
                  "22646028 1 18410567392376729735",
                  "23402539 116 18272643541429051540",
                  "23402655 69 18060138717189016941",
                  "23559900 14 18059859433299716150",
                  "300161 21 18060412525838949704",
                  "42 15 17458622294296631186",
                  "449060 50 18341056301865950172",
                  "4990 188 17918279731553025214",
                  "5104073 3 18261110768233942313",
                  "522135 26 17894349947885990746",
                  "633830 44 18410014316632289038",
                  "90127 26 18336557061503856176"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 27935, 10, -2 },
                  { 1026, 10, -2 },
                  { 126, 10, -2 },
                  { 105, 10, -2 },
                  { 0, 10, 0 },
                  { 13, 10, -2 },
                  { 0, 10, 0 },
                  { 212, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -29, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 548699, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1677, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              4,
              8,
              7,
              5,
              2,
              9,
              10,
              11,
              3,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 -0.43",
          "14 0.87",
          "15 0.87",
          "2 -0.43",
          "3 -0.3",
          "4 -0.57",
          "5 -0.57",
          "6 0.28",
          "7 0.28"
        }
      },
      {
        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 { 6, 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 {
          "2",
          "4 6 8 9 10 hydrophobe",
          "4 7 11 12 13 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 15,
      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
    }
  }
}