PC-Compounds ::= {
  {
    id {
      id cid 53752343
    },
    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,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51
      },
      element {
        o,
        o,
        o,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        12,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        13,
        23,
        51,
        23,
        7,
        8,
        11,
        6,
        9,
        24,
        25,
        12,
        26,
        27,
        13,
        14,
        15,
        28,
        29,
        16,
        30,
        31,
        11,
        13,
        32,
        33,
        34,
        21,
        35,
        36,
        19,
        37,
        20,
        38,
        19,
        39,
        18,
        20,
        40,
        41,
        22,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        23,
        49,
        50
      },
      order {
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop 4,
        lbottom 13,
        right 14,
        rtop 19,
        rbottom 37,
        parity any,
        type planar
      },
      planar {
        left 15,
        ltop 8,
        lbottom 38,
        right 20,
        rtop 17,
        rbottom 45,
        parity same,
        type planar
      },
      planar {
        left 16,
        ltop 9,
        lbottom 39,
        right 19,
        rtop 14,
        rbottom 44,
        parity any,
        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,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51
        },
        conformers {
          {
            x {
              { 22798, 10, -4 },
              { -38095, 10, -4 },
              { -32864, 10, -4 },
              { 34985, 10, -4 },
              { -33538, 10, -4 },
              { -311, 10, -2 },
              { 2416, 10, -3 },
              { 34109, 10, -4 },
              { -20772, 10, -4 },
              { 43549, 10, -4 },
              { 45658, 10, -4 },
              { -44107, 10, -4 },
              { 29214, 10, -4 },
              { 11747, 10, -4 },
              { 28999, 10, -4 },
              { -1051, 10, -3 },
              { 8418, 10, -4 },
              { -5778, 10, -4 },
              { 1927, 10, -4 },
              { 17893, 10, -4 },
              { -41693, 10, -4 },
              { -15522, 10, -4 },
              { -29479, 10, -4 },
              { -38255, 10, -4 },
              { -40639, 10, -4 },
              { -2396, 10, -3 },
              { -2666, 10, -3 },
              { 28841, 10, -4 },
              { 44262, 10, -4 },
              { -16617, 10, -4 },
              { -23431, 10, -4 },
              { 50168, 10, -4 },
              { 44496, 10, -4 },
              { 55104, 10, -4 },
              { -51262, 10, -4 },
              { -48669, 10, -4 },
              { 8681, 10, -4 },
              { 35137, 10, -4 },
              { -13579, 10, -4 },
              { 11783, 10, -4 },
              { 8038, 10, -4 },
              { -5589, 10, -4 },
              { -9532, 10, -4 },
              { 4022, 10, -4 },
              { 15568, 10, -4 },
              { -34845, 10, -4 },
              { -37389, 10, -4 },
              { -5112, 10, -3 },
              { -12102, 10, -4 },
              { -16013, 10, -4 },
              { -47176, 10, -4 }
            },
            y {
              { -32088, 10, -4 },
              { 28424, 10, -4 },
              { 20102, 10, -4 },
              { 931, 10, -4 },
              { -2204, 10, -3 },
              { -23165, 10, -4 },
              { -8027, 10, -4 },
              { 15735, 10, -4 },
              { -23446, 10, -4 },
              { -21163, 10, -4 },
              { -6242, 10, -4 },
              { -21425, 10, -4 },
              { -21834, 10, -4 },
              { -5368, 10, -4 },
              { 22873, 10, -4 },
              { -12882, 10, -4 },
              { 32822, 10, -4 },
              { 27832, 10, -4 },
              { -156, 10, -2 },
              { 30339, 10, -4 },
              { -22124, 10, -4 },
              { 3061, 10, -3 },
              { 25736, 10, -4 },
              { -12379, 10, -4 },
              { -29797, 10, -4 },
              { -15512, 10, -4 },
              { -32928, 10, -4 },
              { 18475, 10, -4 },
              { 19625, 10, -4 },
              { -3349, 10, -3 },
              { -22714, 10, -4 },
              { -26145, 10, -4 },
              { -25278, 10, -4 },
              { -1829, 10, -4 },
              { -29215, 10, -4 },
              { -11759, 10, -4 },
              { 4889, 10, -4 },
              { 21848, 10, -4 },
              { -2567, 10, -4 },
              { 28632, 10, -4 },
              { 4368, 10, -3 },
              { 1707, 10, -3 },
              { 3263, 10, -3 },
              { -26094, 10, -4 },
              { 34951, 10, -4 },
              { -14223, 10, -4 },
              { -31782, 10, -4 },
              { -20883, 10, -4 },
              { 25519, 10, -4 },
              { 41387, 10, -4 },
              { 25292, 10, -4 }
            },
            z {
              { -2322, 10, -4 },
              { -14653, 10, -4 },
              { 5819, 10, -4 },
              { 53, 10, -4 },
              { -8862, 10, -4 },
              { 6218, 10, -4 },
              { -3069, 10, -4 },
              { -957, 10, -4 },
              { -17223, 10, -4 },
              { 3983, 10, -4 },
              { 3926, 10, -4 },
              { 14071, 10, -4 },
              { -715, 10, -4 },
              { -7287, 10, -4 },
              { 11271, 10, -4 },
              { -14243, 10, -4 },
              { 95, 10, -3 },
              { 3803, 10, -4 },
              { -10016, 10, -4 },
              { 12346, 10, -4 },
              { 29067, 10, -4 },
              { -7663, 10, -4 },
              { -4495, 10, -4 },
              { -11075, 10, -4 },
              { -11983, 10, -4 },
              { 9475, 10, -4 },
              { 8505, 10, -4 },
              { -10129, 10, -4 },
              { -2633, 10, -4 },
              { -15748, 10, -4 },
              { -27838, 10, -4 },
              { -3131, 10, -4 },
              { 14053, 10, -4 },
              { 6832, 10, -4 },
              { 11194, 10, -4 },
              { 11631, 10, -4 },
              { -8989, 10, -4 },
              { 2021, 10, -3 },
              { -15829, 10, -4 },
              { -8544, 10, -4 },
              { -633, 10, -4 },
              { 5921, 10, -4 },
              { 12941, 10, -4 },
              { -879, 10, -3 },
              { 21907, 10, -4 },
              { 32311, 10, -4 },
              { 31899, 10, -4 },
              { 34486, 10, -4 },
              { -16738, 10, -4 },
              { -9563, 10, -4 },
              { -12663, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0334321700000010"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 223279, 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 { 40655, 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 {
                  "10382601 240 17983026839996738665",
                  "108634 29 18055912096171659990",
                  "1100329 8 18198047106919249916",
                  "11578080 2 16986275457468157338",
                  "12422481 6 18269010803067812785",
                  "13140716 1 18270662205076723112",
                  "13583140 156 18409736131817220643",
                  "13965767 371 17772772677715311743",
                  "14790565 3 17401207166857485269",
                  "20621476 7 18197784516491616601"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45572, 10, -2 },
                  { 913, 10, -2 },
                  { 542, 10, -2 },
                  { 169, 10, -2 },
                  { 235, 10, -2 },
                  { 362, 10, -2 },
                  { -77, 10, -2 },
                  { -467, 10, -2 },
                  { -362, 10, -2 },
                  { 155, 10, -2 },
                  { 12, 10, -2 },
                  { 263, 10, -2 },
                  { -74, 10, -2 },
                  { 216, 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 { 902529, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2721, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              16,
              115,
              4,
              72,
              76,
              39,
              105,
              103,
              114,
              45,
              30,
              5,
              87,
              60,
              71,
              112,
              57,
              2,
              108,
              10,
              99,
              51,
              22,
              7,
              50,
              74,
              68,
              6,
              120,
              13,
              53,
              75,
              8,
              18,
              116,
              79,
              86,
              23,
              82,
              107,
              92,
              85,
              44,
              90,
              48,
              106,
              19,
              37,
              15,
              20,
              91,
              29,
              70,
              113,
              25,
              111,
              31,
              46,
              38,
              27,
              69,
              94,
              117,
              110,
              78,
              62,
              121,
              84,
              52,
              41,
              100,
              14,
              119,
              58,
              36,
              34,
              32,
              96,
              9,
              73,
              49,
              54,
              24,
              104,
              43,
              66,
              80,
              17,
              64,
              63,
              118,
              40,
              83,
              61,
              28,
              88,
              33,
              47,
              12,
              26,
              67,
              1,
              42,
              35,
              59,
              101,
              55,
              97,
              109,
              21,
              56,
              89,
              93,
              102,
              3,
              81,
              98,
              11,
              65,
              77,
              95
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "25",
          "1 -0.57",
          "10 0.2",
          "11 -0.29",
          "13 0.49",
          "14 -0.15",
          "15 -0.29",
          "16 -0.29",
          "17 0.14",
          "19 -0.15",
          "2 -0.65",
          "20 -0.29",
          "22 0.06",
          "23 0.66",
          "3 -0.57",
          "34 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.14",
          "44 0.15",
          "45 0.15",
          "51 0.5",
          "7 0.01",
          "8 0.28",
          "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 { 112, 10, -1 }
      },
      {
        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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 21 hydrophobe",
          "1 3 acceptor",
          "3 2 3 23 anion",
          "4 17 18 20 22 hydrophobe",
          "5 4 7 10 11 13 rings",
          "5 5 6 9 12 16 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 3,
      bond-chiral-def 1,
      bond-chiral-undef 2,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 46
    }
  }
}