PC-Compounds ::= {
  {
    id {
      id cid 5371562
    },
    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
      },
      element {
        p,
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        4,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14
      },
      aid2 {
        2,
        3,
        4,
        5,
        8,
        12,
        13,
        11,
        11,
        14,
        19,
        9,
        10,
        11,
        15,
        16,
        17,
        18,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop 2,
        lbottom 10,
        right 9,
        rtop 15,
        rbottom 11,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -18697, 10, -4 },
              { -9999, 10, -4 },
              { -33879, 10, -4 },
              { -17462, 10, -4 },
              { -15078, 10, -4 },
              { 31876, 10, -4 },
              { 31897, 10, -4 },
              { 3672, 10, -4 },
              { 11159, 10, -4 },
              { 9668, 10, -4 },
              { 25959, 10, -4 },
              { -44553, 10, -4 },
              { -20716, 10, -4 },
              { 46152, 10, -4 },
              { 6682, 10, -4 },
              { 18856, 10, -4 },
              { 2732, 10, -4 },
              { 11682, 10, -4 },
              { 26161, 10, -4 },
              { -44122, 10, -4 },
              { -44026, 10, -4 },
              { -53999, 10, -4 },
              { -13545, 10, -4 },
              { -30838, 10, -4 },
              { -20206, 10, -4 },
              { 51591, 10, -4 },
              { 48234, 10, -4 },
              { 49197, 10, -4 }
            },
            y {
              { -3783, 10, -4 },
              { 937, 10, -3 },
              { 1515, 10, -4 },
              { -5525, 10, -4 },
              { -15936, 10, -4 },
              { 10369, 10, -4 },
              { -12294, 10, -4 },
              { 9772, 10, -4 },
              { -535, 10, -4 },
              { 23051, 10, -4 },
              { 49, 10, -4 },
              { -7229, 10, -4 },
              { 5529, 10, -4 },
              { -14353, 10, -4 },
              { -10146, 10, -4 },
              { 22056, 10, -4 },
              { 2889, 10, -3 },
              { 28852, 10, -4 },
              { -20375, 10, -4 },
              { -16097, 10, -4 },
              { -10195, 10, -4 },
              { -2027, 10, -4 },
              { 13639, 10, -4 },
              { 9103, 10, -4 },
              { 2302, 10, -4 },
              { -501, 10, -3 },
              { -18163, 10, -4 },
              { -2176, 10, -3 }
            },
            z {
              { 318, 10, -3 },
              { 6219, 10, -4 },
              { 517, 10, -3 },
              { -12881, 10, -4 },
              { 11233, 10, -4 },
              { -4565, 10, -4 },
              { 465, 10, -4 },
              { 4509, 10, -4 },
              { 205, 10, -4 },
              { 7959, 10, -4 },
              { -1591, 10, -4 },
              { 1951, 10, -4 },
              { -2113, 10, -3 },
              { -723, 10, -4 },
              { -2078, 10, -4 },
              { 13822, 10, -4 },
              { 14119, 10, -4 },
              { -1102, 10, -4 },
              { 2703, 10, -4 },
              { 8328, 10, -4 },
              { -8553, 10, -4 },
              { 3712, 10, -4 },
              { -19662, 10, -4 },
              { -19102, 10, -4 },
              { -31561, 10, -4 },
              { 868, 10, -4 },
              { -10752, 10, -4 },
              { 6708, 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 "0051F6AA00000009"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 226331, 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 { 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 {
                  "10130415 120 18411703175293360698",
                  "12186901 62 16588016875695181391",
                  "12251169 10 15913324684945163882",
                  "12932764 1 17022900151324567304",
                  "13083527 12 12028926124894917349",
                  "14115302 16 18114194058884923927",
                  "14123260 362 12324535203231794094",
                  "18186145 218 17894907404233498448",
                  "18511873 20 17988927781949277761",
                  "20201158 50 18408610244694994554",
                  "20361792 2 18131624582682123980",
                  "20645477 70 18410579483158379230",
                  "20653085 51 16298392318651730652",
                  "20871998 184 17630328536928947116",
                  "20871999 31 17313387790250936206",
                  "21119208 17 16515689939625653986",
                  "22802520 49 17750500806837213204",
                  "23402539 116 18201433623627160282",
                  "23557571 272 17385999615707114148",
                  "3286 77 18411699932825219063",
                  "81228 2 18056774121894023792"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 25764, 10, -2 },
                  { 748, 10, -2 },
                  { 169, 10, -2 },
                  { 124, 10, -2 },
                  { 188, 10, -2 },
                  { 59, 10, -2 },
                  { -7, 10, -1 },
                  { -378, 10, -2 },
                  { -22, 10, -2 },
                  { 11, 10, -1 },
                  { 46, 10, -2 },
                  { -106, 10, -2 },
                  { 1, 10, -1 },
                  { 34, 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 { 476581, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1632, 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 {
              9,
              111,
              142,
              16,
              148,
              6,
              138,
              51,
              134,
              31,
              61,
              64,
              75,
              98,
              140,
              147,
              39,
              132,
              80,
              70,
              135,
              72,
              77,
              81,
              5,
              34,
              129,
              97,
              128,
              47,
              139,
              107,
              101,
              22,
              109,
              71,
              55,
              84,
              37,
              36,
              99,
              59,
              43,
              14,
              45,
              124,
              10,
              92,
              7,
              40,
              133,
              73,
              93,
              141,
              48,
              15,
              145,
              86,
              65,
              42,
              44,
              2,
              23,
              146,
              29,
              114,
              28,
              91,
              21,
              76,
              137,
              125,
              89,
              41,
              87,
              144,
              122,
              113,
              110,
              32,
              143,
              60,
              30,
              95,
              50,
              3,
              27,
              136,
              88,
              18,
              63,
              102,
              112,
              126,
              20,
              68,
              120,
              151,
              131,
              4,
              1,
              130,
              38,
              58,
              49,
              150,
              121,
              82,
              119,
              54,
              52,
              67,
              12,
              106,
              103,
              33,
              17,
              115,
              24,
              19,
              57,
              8,
              127,
              118,
              105,
              79,
              90,
              123,
              56,
              69,
              74,
              94,
              149,
              13,
              96,
              78,
              25,
              83,
              35,
              104,
              117,
              108,
              116,
              26,
              66,
              62,
              100,
              85,
              11,
              46,
              53
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "16",
          "1 1.51",
          "10 0.14",
          "11 0.62",
          "12 0.28",
          "13 0.28",
          "14 0.3",
          "15 0.15",
          "19 0.37",
          "2 -0.35",
          "3 -0.55",
          "4 -0.55",
          "5 -0.7",
          "6 -0.57",
          "7 -0.73",
          "8 -0.06",
          "9 -0.14"
        }
      },
      {
        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 { 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 {
          "3",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}