PC-Compounds ::= {
  {
    id {
      id cid 5363146
    },
    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 {
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        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,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12
      },
      aid2 {
        7,
        13,
        8,
        14,
        13,
        14,
        6,
        13,
        14,
        9,
        10,
        15,
        11,
        12,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 5,
        ltop -1,
        lbottom 13,
        right 6,
        rtop 14,
        rbottom -1,
        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 {
              { -27497, 10, -4 },
              { 27504, 10, -4 },
              { -17066, 10, -4 },
              { 17071, 10, -4 },
              { -5167, 10, -4 },
              { 5172, 10, -4 },
              { -39184, 10, -4 },
              { 39181, 10, -4 },
              { -50484, 10, -4 },
              { -35921, 10, -4 },
              { 50484, 10, -4 },
              { 359, 10, -2 },
              { -16521, 10, -4 },
              { 16527, 10, -4 },
              { -42284, 10, -4 },
              { 42286, 10, -4 },
              { -59679, 10, -4 },
              { -5251, 10, -3 },
              { -47748, 10, -4 },
              { -44938, 10, -4 },
              { -28719, 10, -4 },
              { -3154, 10, -3 },
              { 59673, 10, -4 },
              { 52523, 10, -4 },
              { 47743, 10, -4 },
              { 44912, 10, -4 },
              { 28697, 10, -4 },
              { 31515, 10, -4 }
            },
            y {
              { -3897, 10, -4 },
              { 3862, 10, -4 },
              { 16531, 10, -4 },
              { -16563, 10, -4 },
              { -3507, 10, -4 },
              { 3475, 10, -4 },
              { 1342, 10, -4 },
              { -1331, 10, -4 },
              { -8776, 10, -4 },
              { 4576, 10, -4 },
              { 8777, 10, -4 },
              { -4458, 10, -4 },
              { 4269, 10, -4 },
              { -4301, 10, -4 },
              { 1047, 10, -3 },
              { -10498, 10, -4 },
              { -5038, 10, -4 },
              { -11048, 10, -4 },
              { -18243, 10, -4 },
              { 7551, 10, -4 },
              { 12755, 10, -4 },
              { -4109, 10, -4 },
              { 5073, 10, -4 },
              { 10972, 10, -4 },
              { 1828, 10, -3 },
              { -7394, 10, -4 },
              { -1263, 10, -3 },
              { 4264, 10, -4 }
            },
            z {
              { -4645, 10, -4 },
              { -4682, 10, -4 },
              { -4715, 10, -4 },
              { -4614, 10, -4 },
              { -4641, 10, -4 },
              { -4674, 10, -4 },
              { 1762, 10, -4 },
              { 1779, 10, -4 },
              { 617, 10, -4 },
              { 16263, 10, -4 },
              { 572, 10, -4 },
              { 16299, 10, -4 },
              { -4667, 10, -4 },
              { -4656, 10, -4 },
              { -3477, 10, -4 },
              { -3389, 10, -4 },
              { 5221, 10, -4 },
              { -9904, 10, -4 },
              { 5404, 10, -4 },
              { 21717, 10, -4 },
              { 17213, 10, -4 },
              { 21311, 10, -4 },
              { 5216, 10, -4 },
              { -9963, 10, -4 },
              { 5285, 10, -4 },
              { 21785, 10, -4 },
              { 173, 10, -2 },
              { 21278, 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 "0051D5CA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 251661, 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 { 32588, 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 {
                  "12251169 10 17989208170346689829",
                  "12815109 37 15647050477667876868",
                  "12932764 1 17346020191630579236",
                  "13081056 2 15410894067461246658",
                  "13897977 58 16845578617073649913",
                  "14123238 8 18410575101842948109",
                  "14252887 29 18041001709292543530",
                  "14445660 50 18059863843988249895",
                  "17834072 33 15554439717457380829",
                  "18186145 218 16200420373977024136",
                  "1986462 14 10447917382863860637",
                  "200 152 17385720305514667859",
                  "20279233 1 17603311444743640763",
                  "20432913 95 17240484697430256537",
                  "20645477 56 15913330199746559965",
                  "20645477 70 16660913401405526514",
                  "20871999 31 11743536817753481573",
                  "21501925 9 17313105241664250700",
                  "22485316 2 15647052668101204480",
                  "22854114 59 18273214196537756534",
                  "23402539 116 17894905243949260455",
                  "23402655 69 8142096342428945727",
                  "26918003 58 16877661279355115345",
                  "4047638 21 15985100834482641242",
                  "42 15 16660360359703903018",
                  "449060 50 16415483752995080957",
                  "522135 26 12391517477339058676",
                  "9882013 296 18410575067483209921"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 25467, 10, -2 },
                  { 1094, 10, -2 },
                  { 112, 10, -2 },
                  { 111, 10, -2 },
                  { 0, 10, 0 },
                  { 6, 10, -1 },
                  { 3, 10, -2 },
                  { 267, 10, -2 },
                  { -2, 10, -1 },
                  { 4, 10, -2 },
                  { -6, 10, -2 },
                  { -4, 10, -2 },
                  { -12, 10, -2 },
                  { 28, 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 { 489858, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1553, 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,
              120,
              138,
              37,
              8,
              113,
              94,
              114,
              28,
              33,
              112,
              40,
              66,
              130,
              84,
              23,
              9,
              4,
              82,
              38,
              182,
              157,
              65,
              35,
              79,
              181,
              5,
              141,
              15,
              178,
              161,
              29,
              135,
              41,
              117,
              56,
              13,
              74,
              77,
              92,
              167,
              64,
              95,
              143,
              148,
              166,
              48,
              3,
              121,
              81,
              31,
              67,
              156,
              91,
              140,
              144,
              14,
              164,
              179,
              2,
              131,
              26,
              34,
              69,
              47,
              96,
              128,
              152,
              132,
              25,
              52,
              149,
              72,
              68,
              139,
              70,
              168,
              110,
              89,
              71,
              125,
              145,
              111,
              7,
              159,
              83,
              45,
              101,
              50,
              160,
              106,
              53,
              150,
              73,
              55,
              124,
              129,
              49,
              85,
              123,
              99,
              118,
              162,
              151,
              32,
              104,
              176,
              27,
              102,
              100,
              109,
              122,
              78,
              21,
              126,
              36,
              170,
              57,
              46,
              180,
              17,
              137,
              10,
              116,
              107,
              98,
              80,
              76,
              97,
              39,
              62,
              42,
              177,
              12,
              75,
              90,
              154,
              155,
              119,
              174,
              105,
              18,
              43,
              20,
              93,
              169,
              87,
              22,
              58,
              59,
              63,
              183,
              173,
              86,
              60,
              6,
              16,
              175,
              11,
              165,
              103,
              30,
              127,
              136,
              153,
              51,
              24,
              142,
              184,
              88,
              54,
              61,
              19,
              147,
              134,
              146,
              158,
              133,
              163,
              44,
              171,
              172,
              115,
              108
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "10",
          "1 -0.43",
          "13 0.93",
          "14 0.93",
          "2 -0.43",
          "3 -0.57",
          "4 -0.57",
          "5 -0.21",
          "6 -0.21",
          "7 0.28",
          "8 0.28"
        }
      },
      {
        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 {
          "6",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "3 7 9 10 hydrophobe",
          "3 8 11 12 hydrophobe"
        }
      }
    },
    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 1
    }
  }
}