PC-Compounds ::= {
  {
    id {
      id cid 44237273
    },
    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,
        52,
        53,
        54,
        55
      },
      element {
        o,
        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,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        5,
        6,
        11,
        45,
        24,
        24,
        6,
        7,
        25,
        8,
        26,
        9,
        27,
        28,
        10,
        29,
        12,
        30,
        11,
        31,
        15,
        32,
        13,
        33,
        14,
        34,
        35,
        16,
        36,
        37,
        18,
        38,
        39,
        17,
        40,
        41,
        21,
        42,
        43,
        19,
        44,
        20,
        46,
        22,
        47,
        48,
        49,
        50,
        51,
        23,
        52,
        53,
        24,
        54,
        55
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 7,
        bottom 6,
        below 25,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 1,
        top 8,
        bottom 5,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 2,
        top 10,
        bottom 15,
        below 32,
        parity any,
        type tetrahedral
      },
      planar {
        left 8,
        ltop 6,
        lbottom 29,
        right 10,
        rtop 31,
        rbottom 11,
        parity opposite,
        type planar
      },
      planar {
        left 9,
        ltop 7,
        lbottom 30,
        right 12,
        rtop 13,
        rbottom 33,
        parity same,
        type planar
      },
      planar {
        left 18,
        ltop 15,
        lbottom 44,
        right 19,
        rtop 20,
        rbottom 46,
        parity same,
        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,
          52,
          53,
          54,
          55
        },
        conformers {
          {
            x {
              { -31025, 10, -4 },
              { 21807, 10, -4 },
              { 7982, 10, -4 },
              { -698, 10, -4 },
              { -30785, 10, -4 },
              { -214, 10, -2 },
              { -42865, 10, -4 },
              { -7006, 10, -4 },
              { -42856, 10, -4 },
              { 2718, 10, -4 },
              { 17306, 10, -4 },
              { -37379, 10, -4 },
              { -30525, 10, -4 },
              { -16116, 10, -4 },
              { 25975, 10, -4 },
              { -9032, 10, -4 },
              { 5199, 10, -4 },
              { 39275, 10, -4 },
              { 41465, 10, -4 },
              { 30888, 10, -4 },
              { 12141, 10, -4 },
              { 3361, 10, -3 },
              { 2269, 10, -3 },
              { 8629, 10, -4 },
              { -27327, 10, -4 },
              { -23496, 10, -4 },
              { -51514, 10, -4 },
              { -45044, 10, -4 },
              { -4141, 10, -4 },
              { -47604, 10, -4 },
              { 58, 10, -4 },
              { 18672, 10, -4 },
              { -37944, 10, -4 },
              { -30478, 10, -4 },
              { -36278, 10, -4 },
              { -16065, 10, -4 },
              { -10428, 10, -4 },
              { 20633, 10, -4 },
              { 27905, 10, -4 },
              { -8749, 10, -4 },
              { -14755, 10, -4 },
              { 10987, 10, -4 },
              { 4985, 10, -4 },
              { 47505, 10, -4 },
              { 16516, 10, -4 },
              { 51515, 10, -4 },
              { 21033, 10, -4 },
              { 30593, 10, -4 },
              { 6737, 10, -4 },
              { 12802, 10, -4 },
              { 22306, 10, -4 },
              { 43119, 10, -4 },
              { 34913, 10, -4 },
              { 25419, 10, -4 },
              { 22312, 10, -4 }
            },
            y {
              { 28919, 10, -4 },
              { 39423, 10, -4 },
              { -10022, 10, -4 },
              { -28514, 10, -4 },
              { 14806, 10, -4 },
              { 21215, 10, -4 },
              { 7558, 10, -4 },
              { 2148, 10, -3 },
              { -7256, 10, -4 },
              { 25737, 10, -4 },
              { 2586, 10, -3 },
              { -16479, 10, -4 },
              { -13234, 10, -4 },
              { -18401, 10, -4 },
              { 17907, 10, -4 },
              { -14903, 10, -4 },
              { -20491, 10, -4 },
              { 13985, 10, -4 },
              { 2467, 10, -4 },
              { -7928, 10, -4 },
              { -17411, 10, -4 },
              { -16625, 10, -4 },
              { -2687, 10, -3 },
              { -21224, 10, -4 },
              { 11744, 10, -4 },
              { 1985, 10, -3 },
              { 11746, 10, -4 },
              { 95, 10, -2 },
              { 17851, 10, -4 },
              { -10522, 10, -4 },
              { 29441, 10, -4 },
              { 21971, 10, -4 },
              { -26939, 10, -4 },
              { -2559, 10, -4 },
              { -17982, 10, -4 },
              { -29285, 10, -4 },
              { -1408, 10, -3 },
              { 8983, 10, -4 },
              { 23903, 10, -4 },
              { -4009, 10, -4 },
              { -18975, 10, -4 },
              { -16193, 10, -4 },
              { -31349, 10, -4 },
              { 20976, 10, -4 },
              { 44262, 10, -4 },
              { 405, 10, -4 },
              { -3287, 10, -4 },
              { -14506, 10, -4 },
              { -21851, 10, -4 },
              { -6608, 10, -4 },
              { -21466, 10, -4 },
              { -21945, 10, -4 },
              { -1012, 10, -3 },
              { -32461, 10, -4 },
              { -34123, 10, -4 }
            },
            z {
              { 7655, 10, -4 },
              { -1014, 10, -4 },
              { 27037, 10, -4 },
              { 16826, 10, -4 },
              { 10148, 10, -4 },
              { 342, 10, -4 },
              { 5565, 10, -4 },
              { 3484, 10, -4 },
              { 8446, 10, -4 },
              { -4729, 10, -4 },
              { -1081, 10, -4 },
              { 398, 10, -4 },
              { -1256, 10, -3 },
              { -13151, 10, -4 },
              { -10942, 10, -4 },
              { -26276, 10, -4 },
              { -26548, 10, -4 },
              { -5181, 10, -4 },
              { 1332, 10, -4 },
              { 367, 10, -3 },
              { -39721, 10, -4 },
              { 16006, 10, -4 },
              { 19031, 10, -4 },
              { 21263, 10, -4 },
              { 19938, 10, -4 },
              { -10221, 10, -4 },
              { 10889, 10, -4 },
              { -5005, 10, -4 },
              { 13332, 10, -4 },
              { 17662, 10, -4 },
              { -14603, 10, -4 },
              { 9087, 10, -4 },
              { 3292, 10, -4 },
              { -14837, 10, -4 },
              { -20613, 10, -4 },
              { -11752, 10, -4 },
              { -4824, 10, -4 },
              { -14433, 10, -4 },
              { -19938, 10, -4 },
              { -27509, 10, -4 },
              { -34699, 10, -4 },
              { -18314, 10, -4 },
              { -25057, 10, -4 },
              { -6394, 10, -4 },
              { 5561, 10, -4 },
              { 4924, 10, -4 },
              { 465, 10, -3 },
              { -5097, 10, -4 },
              { -48141, 10, -4 },
              { -41362, 10, -4 },
              { -3968, 10, -3 },
              { 1469, 10, -3 },
              { 24754, 10, -4 },
              { 28063, 10, -4 },
              { 10805, 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 "02A301D900000005"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 166391, 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 { 45727, 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 {
                  "11578080 2 17241037692224499117",
                  "12422481 6 17843951560574554654",
                  "12539773 59 18130235942493239745",
                  "14279260 333 18335135385529421502",
                  "15403338 16 18187634779043771599",
                  "20764821 26 17683533109816828544",
                  "35225 105 16957918107700569127",
                  "3524813 1 17168691038108302170",
                  "4283 87 18408037429053813001",
                  "445580 8 18272364278508262711"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47043, 10, -2 },
                  { 758, 10, -2 },
                  { 441, 10, -2 },
                  { 302, 10, -2 },
                  { 264, 10, -2 },
                  { 237, 10, -2 },
                  { 189, 10, -2 },
                  { 114, 10, -2 },
                  { -202, 10, -2 },
                  { -91, 10, -2 },
                  { 8, 10, -2 },
                  { -146, 10, -2 },
                  { -381, 10, -2 },
                  { -202, 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 { 901659, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2866, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              5,
              69,
              148,
              115,
              197,
              8,
              124,
              144,
              133,
              182,
              114,
              47,
              149,
              98,
              27,
              37,
              200,
              190,
              172,
              100,
              106,
              10,
              61,
              30,
              205,
              120,
              195,
              66,
              52,
              36,
              75,
              198,
              39,
              157,
              210,
              121,
              153,
              169,
              28,
              67,
              2,
              22,
              99,
              129,
              80,
              199,
              166,
              127,
              54,
              175,
              162,
              1,
              116,
              180,
              65,
              203,
              63,
              20,
              34,
              123,
              137,
              25,
              191,
              187,
              91,
              136,
              158,
              43,
              189,
              90,
              51,
              44,
              72,
              95,
              62,
              196,
              160,
              131,
              41,
              102,
              57,
              168,
              117,
              213,
              42,
              86,
              68,
              152,
              154,
              206,
              32,
              4,
              53,
              94,
              24,
              82,
              139,
              9,
              163,
              40,
              167,
              204,
              89,
              97,
              177,
              184,
              50,
              183,
              105,
              165,
              110,
              112,
              164,
              23,
              73,
              21,
              60,
              173,
              143,
              38,
              70,
              14,
              93,
              78,
              147,
              103,
              214,
              29,
              128,
              201,
              156,
              179,
              7,
              81,
              122,
              125,
              202,
              108,
              71,
              174,
              55,
              193,
              145,
              16,
              138,
              192,
              132,
              76,
              113,
              118,
              46,
              19,
              159,
              49,
              12,
              212,
              58,
              77,
              142,
              31,
              48,
              126,
              185,
              141,
              79,
              74,
              208,
              150,
              207,
              92,
              33,
              107,
              211,
              146,
              171,
              151,
              59,
              155,
              6,
              101,
              178,
              194,
              87,
              186,
              85,
              83,
              134,
              84,
              188,
              11,
              176,
              96,
              135,
              104,
              26,
              64,
              161,
              15,
              111,
              109,
              56,
              209,
              88,
              35,
              13,
              170,
              130,
              17,
              18,
              119,
              181,
              3,
              45,
              140
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.3",
          "10 -0.29",
          "11 0.42",
          "12 -0.29",
          "13 0.14",
          "15 0.14",
          "18 -0.29",
          "19 -0.29",
          "2 -0.68",
          "20 0.14",
          "23 -0.11",
          "24 0.91",
          "25 0.1",
          "26 0.1",
          "29 0.15",
          "3 -0.9",
          "30 0.15",
          "31 0.15",
          "33 0.15",
          "4 -0.9",
          "44 0.15",
          "45 0.4",
          "46 0.15",
          "5 -0.05",
          "6 0.09",
          "7 0.23",
          "8 -0.19",
          "9 -0.29"
        }
      },
      {
        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 { 146, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 21 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 3 4 24 anion",
          "4 19 20 22 23 hydrophobe",
          "5 12 13 14 16 17 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 3,
      atom-chiral-def 2,
      atom-chiral-undef 1,
      bond-chiral 3,
      bond-chiral-def 3,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}