PC-Compound ::= {
  id {
    id cid 53377442
  },
  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,
      38
    },
    element {
      s,
      f,
      o,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      10,
      11,
      11,
      12,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      19,
      20,
      20,
      21,
      22,
      23,
      24,
      24,
      25,
      25,
      26
    },
    aid2 {
      23,
      26,
      18,
      13,
      22,
      11,
      13,
      27,
      9,
      12,
      10,
      22,
      30,
      9,
      10,
      14,
      13,
      15,
      12,
      16,
      17,
      18,
      28,
      19,
      29,
      20,
      31,
      21,
      32,
      19,
      33,
      21,
      34,
      35,
      23,
      24,
      25,
      36,
      26,
      37,
      38
    },
    order {
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      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,
        38
      },
      conformers {
        {
          x {
            { 3043, 10, -4 },
            { 25159, 10, -4 },
            { -8881, 10, -4 },
            { 37506, 10, -4 },
            { -27455, 10, -4 },
            { -11683, 10, -4 },
            { 15836, 10, -4 },
            { 7406, 10, -4 },
            { -6536, 10, -4 },
            { 18017, 10, -4 },
            { -32979, 10, -4 },
            { -24961, 10, -4 },
            { -14366, 10, -4 },
            { 982, 10, -3 },
            { 31042, 10, -4 },
            { -46238, 10, -4 },
            { -3043, 10, -3 },
            { 22845, 10, -4 },
            { 33455, 10, -4 },
            { -51573, 10, -4 },
            { -43678, 10, -4 },
            { 25359, 10, -4 },
            { 19927, 10, -4 },
            { 267, 10, -2 },
            { 17911, 10, -4 },
            { 4757, 10, -4 },
            { -33241, 10, -4 },
            { 1657, 10, -4 },
            { 3981, 10, -3 },
            { 6153, 10, -4 },
            { -52441, 10, -4 },
            { -244, 10, -2 },
            { 43588, 10, -4 },
            { -61874, 10, -4 },
            { -47837, 10, -4 },
            { 37441, 10, -4 },
            { 21075, 10, -4 },
            { -393, 10, -3 }
          },
          y {
            { 31164, 10, -4 },
            { -49158, 10, -4 },
            { -24747, 10, -4 },
            { 14125, 10, -4 },
            { -13636, 10, -4 },
            { -4992, 10, -4 },
            { 5093, 10, -4 },
            { -17694, 10, -4 },
            { -13098, 10, -4 },
            { -8657, 10, -4 },
            { -5054, 10, -4 },
            { -739, 10, -4 },
            { -17858, 10, -4 },
            { -31374, 10, -4 },
            { -13303, 10, -4 },
            { -843, 10, -4 },
            { 7966, 10, -4 },
            { -3602, 10, -3 },
            { -26984, 10, -4 },
            { 7831, 10, -4 },
            { 12239, 10, -4 },
            { 15352, 10, -4 },
            { 29072, 10, -4 },
            { 41061, 10, -4 },
            { 52111, 10, -4 },
            { 48146, 10, -4 },
            { -16606, 10, -4 },
            { -38542, 10, -4 },
            { -7029, 10, -4 },
            { 7952, 10, -4 },
            { -4213, 10, -4 },
            { 11471, 10, -4 },
            { -3062, 10, -3 },
            { 11165, 10, -4 },
            { 19001, 10, -4 },
            { 4195, 10, -3 },
            { 62442, 10, -4 },
            { 5441, 10, -3 }
          },
          z {
            { -3334, 10, -4 },
            { 5301, 10, -4 },
            { -21552, 10, -4 },
            { 1561, 10, -4 },
            { -13698, 10, -4 },
            { 7804, 10, -4 },
            { 354, 10, -4 },
            { 1003, 10, -4 },
            { -935, 10, -4 },
            { 1583, 10, -4 },
            { -4158, 10, -4 },
            { 6408, 10, -4 },
            { -13068, 10, -4 },
            { 2256, 10, -4 },
            { 3415, 10, -4 },
            { -5359, 10, -4 },
            { 15891, 10, -4 },
            { 409, 10, -3 },
            { 467, 10, -3 },
            { 4154, 10, -4 },
            { 14768, 10, -4 },
            { 409, 10, -4 },
            { -1396, 10, -4 },
            { -1782, 10, -4 },
            { -3691, 10, -4 },
            { -4693, 10, -4 },
            { -21501, 10, -4 },
            { 1891, 10, -4 },
            { 4044, 10, -4 },
            { -856, 10, -4 },
            { -13619, 10, -4 },
            { 24231, 10, -4 },
            { 6114, 10, -4 },
            { 3298, 10, -4 },
            { 22181, 10, -4 },
            { -751, 10, -4 },
            { -4298, 10, -4 },
            { -6158, 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 "032E79A200000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 741408, 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 { 45703, 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 18121217580355200035",
                "10937287 8 18050007993287162513",
                "1100329 8 18266742574814776792",
                "11578080 2 17122216665929810842",
                "11640471 11 18130515235616059289",
                "12156800 1 17259372980298467862",
                "12173636 292 17616537692977522268",
                "12553582 1 18265893562600992826",
                "12741549 16 17459465559580455398",
                "12788726 201 17828207593156549690",
                "13134695 92 18263649459204847047",
                "13140716 1 18266461103769023744",
                "13583140 156 18261683618825770275",
                "13590594 115 18121500154996207554",
                "138480 1 18337391543532164680",
                "13965767 371 17195462780228426299",
                "14790565 3 18263934409227617676",
                "15276724 80 18126005967413249446",
                "1813 80 17982458092107324782",
                "19319366 153 18054223512662807719",
                "19930381 70 18336260266822094125",
                "20775438 99 13665441783103717670",
                "21033648 29 17240765030726329559",
                "21041028 32 18046908169450175182",
                "21641784 216 17681862621580344798",
                "23558518 356 17909549802612788190",
                "3886686 26 17403138958112641720",
                "4409770 3 17112692588423803499",
                "474 4 18338514256704694369",
                "5048184 11 17979078515533515537",
                "513202 73 17474676048657781450",
                "9981440 41 17905601451746070737"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 50496, 10, -2 },
                { 758, 10, -2 },
                { 696, 10, -2 },
                { 117, 10, -2 },
                { 829, 10, -2 },
                { 305, 10, -2 },
                { 21, 10, -2 },
                { 264, 10, -2 },
                { -124, 10, -2 },
                { -949, 10, -2 },
                { 45, 10, -2 },
                { 116, 10, -2 },
                { -34, 10, -2 },
                { -193, 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 { 111194, 10, -2 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2735, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            1,
            12,
            22,
            8,
            17,
            20,
            7,
            11,
            16,
            13,
            6,
            18,
            19,
            23,
            5,
            14,
            15,
            9,
            4,
            21,
            24,
            10,
            2,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "38",
        "1 -0.08",
        "10 0.12",
        "11 0.12",
        "12 0.18",
        "13 0.63",
        "14 -0.15",
        "15 -0.15",
        "16 -0.15",
        "17 -0.15",
        "18 0.19",
        "19 -0.15",
        "2 -0.19",
        "20 -0.15",
        "21 -0.15",
        "22 0.71",
        "23 -0.05",
        "24 -0.15",
        "25 -0.15",
        "26 -0.11",
        "27 0.37",
        "28 0.15",
        "29 0.15",
        "3 -0.57",
        "30 0.37",
        "31 0.15",
        "32 0.15",
        "33 0.15",
        "34 0.15",
        "35 0.15",
        "36 0.15",
        "37 0.15",
        "38 0.15",
        "4 -0.57",
        "5 -0.55",
        "6 -0.63",
        "7 -0.55",
        "8 0.09",
        "9 0.36"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 4, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "9",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 donor",
        "1 6 acceptor",
        "1 7 donor",
        "5 1 23 24 25 26 rings",
        "6 11 12 16 17 20 21 rings",
        "6 5 6 9 11 12 13 rings",
        "6 8 10 14 15 18 19 rings"
      }
    }
  },
  count {
    heavy-atom 26,
    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 10
  }
}