PC-Compounds ::= {
  {
    id {
      id cid 13904
    },
    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 {
        s,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        13,
        13,
        13,
        14,
        14,
        14
      },
      aid2 {
        12,
        14,
        7,
        10,
        16,
        10,
        11,
        10,
        12,
        11,
        13,
        23,
        11,
        12,
        8,
        9,
        15,
        17,
        18,
        19,
        20,
        21,
        22,
        24,
        25,
        26,
        27,
        28,
        29
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -10115, 10, -4 },
              { 17269, 10, -4 },
              { -6039, 10, -4 },
              { 4002, 10, -4 },
              { -29402, 10, -4 },
              { -19875, 10, -4 },
              { 29574, 10, -4 },
              { 40675, 10, -4 },
              { 33005, 10, -4 },
              { 4708, 10, -4 },
              { -17877, 10, -4 },
              { -8487, 10, -4 },
              { -42651, 10, -4 },
              { 5212, 10, -4 },
              { 28487, 10, -4 },
              { 17678, 10, -4 },
              { 50085, 10, -4 },
              { 42389, 10, -4 },
              { 38114, 10, -4 },
              { 2529, 10, -3 },
              { 42452, 10, -4 },
              { 34038, 10, -4 },
              { -27957, 10, -4 },
              { -44118, 10, -4 },
              { -49933, 10, -4 },
              { -44841, 10, -4 },
              { 5045, 10, -4 },
              { 13924, 10, -4 },
              { 6063, 10, -4 }
            },
            y {
              { -29314, 10, -4 },
              { 12482, 10, -4 },
              { 14819, 10, -4 },
              { -6767, 10, -4 },
              { 16519, 10, -4 },
              { -4703, 10, -4 },
              { 5, 10, -1 },
              { 144, 10, -2 },
              { -1689, 10, -4 },
              { 6676, 10, -4 },
              { 8489, 10, -4 },
              { -11699, 10, -4 },
              { 11154, 10, -4 },
              { -35366, 10, -4 },
              { -2686, 10, -4 },
              { 22467, 10, -4 },
              { 8966, 10, -4 },
              { 22377, 10, -4 },
              { 19163, 10, -4 },
              { -8819, 10, -4 },
              { -7178, 10, -4 },
              { 5696, 10, -4 },
              { 2648, 10, -3 },
              { 4038, 10, -4 },
              { 19225, 10, -4 },
              { 6167, 10, -4 },
              { -46296, 10, -4 },
              { -32125, 10, -4 },
              { -31749, 10, -4 }
            },
            z {
              { 4419, 10, -4 },
              { 453, 10, -4 },
              { -747, 10, -4 },
              { 2261, 10, -4 },
              { -1887, 10, -4 },
              { 1064, 10, -4 },
              { 1862, 10, -4 },
              { 637, 10, -3 },
              { -11386, 10, -4 },
              { 664, 10, -4 },
              { -452, 10, -4 },
              { 2361, 10, -4 },
              { -1784, 10, -4 },
              { -3198, 10, -4 },
              { 9618, 10, -4 },
              { -1243, 10, -4 },
              { 7728, 10, -4 },
              { -948, 10, -4 },
              { 15899, 10, -4 },
              { -14464, 10, -4 },
              { -10617, 10, -4 },
              { -19418, 10, -4 },
              { -304, 10, -3 },
              { -9975, 10, -4 },
              { -3053, 10, -4 },
              { 7714, 10, -4 },
              { -3353, 10, -4 },
              { 256, 10, -3 },
              { -13482, 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 "0000365000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 3477, 10, -2 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35562, 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 {
                  "1 1 18265612087254724911",
                  "11322862 65 18409172133664834934",
                  "116883 192 17980481487927533951",
                  "12500047 106 18339919424386695944",
                  "12532896 13 18411414029225718174",
                  "12553582 1 17329157278317479118",
                  "12716758 59 18411706512477746106",
                  "13380535 76 18335700520692469771",
                  "15669948 3 18190178078213515528",
                  "16945 1 18264211485555553338",
                  "18186145 218 18342742866677362892",
                  "193761 8 17760649561355264689",
                  "20279233 1 18201442497562610172",
                  "20510252 161 18271529792132467105",
                  "20524608 308 18338799043127797754",
                  "20645476 183 17968392215998865534",
                  "20645477 56 18409449232265172880",
                  "20645477 70 18119519935256047029",
                  "20671657 1 18124594184990734683",
                  "20711985 365 18120655996116482446",
                  "20871998 184 18125446559900082862",
                  "21524375 3 18259980453343149313",
                  "23402539 116 18269261512692608853",
                  "23526113 38 17918274255501306256",
                  "23557571 272 18126294266570350852",
                  "23559900 14 18342182172588970572",
                  "23598291 2 17532096175502085670",
                  "257057 1 17331111114400269570",
                  "2748010 2 18337688450310461119",
                  "3071541 12 17907015076002191737",
                  "3071541 250 17692257330893604943",
                  "3071541 37 18190746328008861159",
                  "3250762 1 17766831007020792137",
                  "366044 4 18408601461644830897",
                  "43471831 8 18335700490633057995",
                  "474229 33 18336545014774601675",
                  "633830 44 18201719496846119845",
                  "69090 78 18412257358939137628",
                  "7364860 26 18051691044957037255",
                  "81228 2 17975127952979413323",
                  "81539 233 18115303359228314871",
                  "88987 49 18263652921328282988",
                  "9709674 26 18271527623511352150"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 26706, 10, -2 },
                  { 616, 10, -2 },
                  { 322, 10, -2 },
                  { 77, 10, -2 },
                  { 149, 10, -2 },
                  { 41, 10, -1 },
                  { 8, 10, -2 },
                  { -478, 10, -2 },
                  { 25, 10, -2 },
                  { -114, 10, -2 },
                  { -5, 10, -2 },
                  { 44, 10, -2 },
                  { 9, 10, -2 },
                  { 7, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 514952, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1643, 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,
              45,
              52,
              19,
              16,
              33,
              48,
              51,
              37,
              54,
              38,
              60,
              13,
              43,
              21,
              31,
              55,
              50,
              24,
              40,
              35,
              47,
              30,
              57,
              27,
              56,
              63,
              26,
              29,
              10,
              18,
              61,
              9,
              62,
              46,
              44,
              22,
              25,
              28,
              36,
              15,
              42,
              39,
              14,
              17,
              41,
              12,
              4,
              49,
              53,
              6,
              3,
              59,
              7,
              11,
              20,
              2,
              5,
              23,
              58,
              34,
              32,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "14",
          "1 -0.33",
          "10 0.72",
          "11 0.72",
          "12 0.72",
          "13 0.37",
          "14 0.23",
          "16 0.4",
          "2 -0.87",
          "23 0.4",
          "3 -0.62",
          "4 -0.62",
          "5 -0.87",
          "6 -0.62",
          "7 0.37"
        }
      },
      {
        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 { 4, 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 {
          "7",
          "1 14 hydrophobe",
          "1 2 donor",
          "1 5 donor",
          "3 7 8 9 hydrophobe",
          "4 2 3 4 10 cation",
          "4 3 5 6 11 cation",
          "6 3 4 6 10 11 12 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 9
    }
  }
}