PC-Compounds ::= {
  {
    id {
      id cid 70039721
    },
    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
      },
      element {
        n,
        n,
        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
      },
      charge {
        {
          aid 1,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        17,
        18
      },
      aid2 {
        7,
        10,
        17,
        16,
        18,
        4,
        5,
        6,
        8,
        9,
        7,
        11,
        10,
        12,
        15,
        13,
        16,
        14,
        18,
        19,
        13,
        20,
        14,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31
      },
      order {
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -29349, 10, -4 },
              { 39708, 10, -4 },
              { -2184, 10, -4 },
              { 11844, 10, -4 },
              { -10671, 10, -4 },
              { -7656, 10, -4 },
              { -24449, 10, -4 },
              { 17324, 10, -4 },
              { 20336, 10, -4 },
              { -21544, 10, -4 },
              { -5084, 10, -4 },
              { 912, 10, -4 },
              { 8781, 10, -4 },
              { 14776, 10, -4 },
              { -34223, 10, -4 },
              { 31239, 10, -4 },
              { -43842, 10, -4 },
              { 34082, 10, -4 },
              { -26438, 10, -4 },
              { -11251, 10, -4 },
              { -3131, 10, -4 },
              { 12851, 10, -4 },
              { 21189, 10, -4 },
              { -33512, 10, -4 },
              { -4473, 10, -3 },
              { -31895, 10, -4 },
              { 36157, 10, -4 },
              { -47974, 10, -4 },
              { -4815, 10, -3 },
              { -46128, 10, -4 },
              { 41225, 10, -4 }
            },
            y {
              { -499, 10, -3 },
              { 3607, 10, -4 },
              { -1608, 10, -4 },
              { 137, 10, -4 },
              { 9644, 10, -4 },
              { -14597, 10, -4 },
              { 7475, 10, -4 },
              { 13106, 10, -4 },
              { -11093, 10, -4 },
              { -15872, 10, -4 },
              { 22515, 10, -4 },
              { -25707, 10, -4 },
              { 24239, 10, -4 },
              { -23981, 10, -4 },
              { 18789, 10, -4 },
              { 14152, 10, -4 },
              { -7123, 10, -4 },
              { -8693, 10, -4 },
              { -25551, 10, -4 },
              { 31463, 10, -4 },
              { -35806, 10, -4 },
              { 34326, 10, -4 },
              { -32765, 10, -4 },
              { 24237, 10, -4 },
              { 16264, 10, -4 },
              { 25701, 10, -4 },
              { 23841, 10, -4 },
              { -3278, 10, -4 },
              { -2353, 10, -4 },
              { -1781, 10, -3 },
              { -1688, 10, -3 }
            },
            z {
              { -5, 10, -4 },
              { -4, 10, -4 },
              { 0, 10, 0 },
              { -1, 10, -4 },
              { 1, 10, -4 },
              { 2, 10, -4 },
              { 6, 10, -4 },
              { -1, 10, -4 },
              { 2, 10, -4 },
              { 3, 10, -4 },
              { -1, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 5, 10, -4 },
              { 1, 10, -3 },
              { -5, 10, -4 },
              { -13, 10, -4 },
              { 2, 10, -4 },
              { 16, 10, -4 },
              { -57, 10, -4 },
              { 0, 10, 0 },
              { -13, 10, -4 },
              { 7, 10, -4 },
              { -947, 10, -3 },
              { 14, 10, -2 },
              { 8193, 10, -4 },
              { -7, 10, -4 },
              { 9353, 10, -4 },
              { -886, 10, -3 },
              { -57, 10, -3 },
              { 5, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "042CB8A900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 707808, 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 { 2551, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10062212 137 18337662040614404979",
                  "10411042 1 16393243583962047247",
                  "10608611 8 18410290306935885781",
                  "10863032 1 18340486677316917145",
                  "10967382 1 18410575106222454342",
                  "10980938 120 18409731742070045346",
                  "11132069 177 18411694362004787824",
                  "11471102 20 18410569617507405847",
                  "12011746 2 18410012156195115447",
                  "12382932 28 18339643338997667512",
                  "13132413 78 18412826863213249285",
                  "13140716 1 18338514119123329296",
                  "13221675 6 18410575127718448299",
                  "13380535 76 18409729594660581626",
                  "13862211 1 18410568492052342530",
                  "13897977 150 18338232652916030869",
                  "14178342 30 18124023534329757248",
                  "14790565 3 18337968877431748300",
                  "15196674 1 18410856534049385828",
                  "15442244 35 18194964028484750338",
                  "15536298 74 18343584023231873414",
                  "16945 1 18122626325264274564",
                  "193761 8 17906170646697854180",
                  "19591789 44 18410857667836752222",
                  "200 152 18202273728548069549",
                  "20510252 161 18272371987821805969",
                  "20905425 154 18196936569772743678",
                  "21267235 1 18410865364412787438",
                  "21501502 16 18338515231662354867",
                  "2334 1 18410575110459275936",
                  "23402539 116 18342447137062496942",
                  "23419403 2 15737322396785176344",
                  "23463225 33 18408039606828805752",
                  "23559900 14 18343303657301055268",
                  "238 59 17467306134090898357",
                  "2748010 2 18410575089010800364",
                  "2871803 45 18409725162575838871",
                  "335352 9 18122626054670733878",
                  "34934 24 18338228246195208545",
                  "350125 39 18337114582729638341",
                  "43471831 8 18335699408180168498",
                  "5104073 3 18410292480131095392",
                  "528886 8 18411414033747356970",
                  "53812653 166 18413667998161353320",
                  "7364860 26 18341895203251718726",
                  "8809292 202 18188212125263235211",
                  "9709674 26 18411423899213895975"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 36047, 10, -2 },
                  { 603, 10, -2 },
                  { 286, 10, -2 },
                  { 61, 10, -2 },
                  { 169, 10, -2 },
                  { 1, 10, -1 },
                  { 0, 10, 0 },
                  { -36, 10, -2 },
                  { 0, 10, 0 },
                  { -16, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 835478, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1843, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.21",
          "10 0.21",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 0.14",
          "16 0.16",
          "17 0.49",
          "18 0.16",
          "19 0.15",
          "2 -0.62",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "27 0.15",
          "31 0.15",
          "7 0.22"
        }
      },
      {
        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 { 0, 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 {
          "5",
          "1 2 acceptor",
          "6 1 3 5 6 7 10 rings",
          "6 2 4 8 9 16 18 rings",
          "6 3 4 5 8 11 13 rings",
          "6 3 4 6 9 12 14 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      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
    }
  }
}