PC-Compounds ::= {
  {
    id {
      id cid 70679364
    },
    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,
        56,
        57,
        58,
        59,
        60,
        61,
        62
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        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
      },
      charge {
        {
          aid 5,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31
      },
      aid2 {
        17,
        19,
        25,
        32,
        62,
        32,
        8,
        8,
        25,
        26,
        58,
        30,
        10,
        11,
        33,
        34,
        12,
        35,
        36,
        13,
        37,
        38,
        14,
        39,
        40,
        15,
        41,
        42,
        16,
        43,
        44,
        17,
        45,
        46,
        18,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        20,
        21,
        22,
        54,
        23,
        55,
        24,
        25,
        24,
        56,
        57,
        27,
        28,
        29,
        32,
        31,
        59,
        30,
        60,
        31,
        61
      },
      order {
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62
        },
        conformers {
          {
            x {
              { 10651, 10, -4 },
              { -46323, 10, -4 },
              { -9489, 10, -4 },
              { -7671, 10, -4 },
              { -70015, 10, -4 },
              { -51198, 10, -4 },
              { -29044, 10, -4 },
              { -57504, 10, -4 },
              { 58246, 10, -4 },
              { 73454, 10, -4 },
              { 52181, 10, -4 },
              { 79608, 10, -4 },
              { 36957, 10, -4 },
              { 9486, 10, -3 },
              { 309, 10, -2 },
              { 101066, 10, -4 },
              { 15775, 10, -4 },
              { 116239, 10, -4 },
              { -213, 10, -3 },
              { -11489, 10, -4 },
              { -5771, 10, -4 },
              { -2449, 10, -3 },
              { -18772, 10, -4 },
              { -28132, 10, -4 },
              { -3425, 10, -3 },
              { -36051, 10, -4 },
              { -29245, 10, -4 },
              { -49963, 10, -4 },
              { -36351, 10, -4 },
              { -50263, 10, -4 },
              { -57069, 10, -4 },
              { -14716, 10, -4 },
              { 53693, 10, -4 },
              { 55729, 10, -4 },
              { 75964, 10, -4 },
              { 77955, 10, -4 },
              { 56515, 10, -4 },
              { 54771, 10, -4 },
              { 7681, 10, -3 },
              { 75524, 10, -4 },
              { 32619, 10, -4 },
              { 3437, 10, -3 },
              { 97674, 10, -4 },
              { 98871, 10, -4 },
              { 33327, 10, -4 },
              { 35391, 10, -4 },
              { 98142, 10, -4 },
              { 97287, 10, -4 },
              { 11577, 10, -4 },
              { 1329, 10, -3 },
              { 119517, 10, -4 },
              { 120351, 10, -4 },
              { 120468, 10, -4 },
              { -8808, 10, -4 },
              { 1479, 10, -4 },
              { -21601, 10, -4 },
              { -3819, 10, -3 },
              { -19012, 10, -4 },
              { -55989, 10, -4 },
              { -31027, 10, -4 },
              { -679, 10, -2 },
              { 288, 10, -4 }
            },
            y {
              { -36841, 10, -4 },
              { -22633, 10, -4 },
              { 29356, 10, -4 },
              { 9659, 10, -4 },
              { 4136, 10, -3 },
              { 52566, 10, -4 },
              { -6777, 10, -4 },
              { 41734, 10, -4 },
              { 3389, 10, -4 },
              { 3343, 10, -4 },
              { -10633, 10, -4 },
              { 17354, 10, -4 },
              { -9997, 10, -4 },
              { 1669, 10, -3 },
              { -24014, 10, -4 },
              { 30656, 10, -4 },
              { -23622, 10, -4 },
              { 3002, 10, -3 },
              { -38831, 10, -4 },
              { -28516, 10, -4 },
              { -51181, 10, -4 },
              { -30547, 10, -4 },
              { -53211, 10, -4 },
              { -42896, 10, -4 },
              { -19792, 10, -4 },
              { 5529, 10, -4 },
              { 17689, 10, -4 },
              { 5369, 10, -4 },
              { 29686, 10, -4 },
              { 29526, 10, -4 },
              { 17368, 10, -4 },
              { 18196, 10, -4 },
              { 881, 10, -3 },
              { 8961, 10, -4 },
              { -1828, 10, -4 },
              { -2475, 10, -4 },
              { -15952, 10, -4 },
              { -16326, 10, -4 },
              { 22655, 10, -4 },
              { 23077, 10, -4 },
              { -4836, 10, -4 },
              { -414, 10, -3 },
              { 11561, 10, -4 },
              { 10764, 10, -4 },
              { -29929, 10, -4 },
              { -29374, 10, -4 },
              { 35877, 10, -4 },
              { 36555, 10, -4 },
              { -18211, 10, -4 },
              { -1823, 10, -3 },
              { 2512, 10, -3 },
              { 24469, 10, -4 },
              { 40113, 10, -4 },
              { -19209, 10, -4 },
              { -59251, 10, -4 },
              { -62822, 10, -4 },
              { -44681, 10, -4 },
              { -5751, 10, -4 },
              { -3571, 10, -4 },
              { 39144, 10, -4 },
              { 16874, 10, -4 },
              { 29623, 10, -4 }
            },
            z {
              { 7204, 10, -4 },
              { 116, 10, -4 },
              { 3683, 10, -4 },
              { -7516, 10, -4 },
              { 1615, 10, -4 },
              { 113, 10, -4 },
              { -691, 10, -4 },
              { 715, 10, -4 },
              { 991, 10, -4 },
              { -803, 10, -4 },
              { 1874, 10, -4 },
              { -942, 10, -4 },
              { 3351, 10, -4 },
              { -2024, 10, -4 },
              { 4537, 10, -4 },
              { -1781, 10, -4 },
              { 635, 10, -3 },
              { -2515, 10, -4 },
              { 2652, 10, -4 },
              { 3392, 10, -4 },
              { -2717, 10, -4 },
              { -1236, 10, -4 },
              { -7348, 10, -4 },
              { -6606, 10, -4 },
              { -464, 10, -4 },
              { -33, 10, -3 },
              { -989, 10, -4 },
              { 677, 10, -4 },
              { -639, 10, -4 },
              { 371, 10, -4 },
              { 103, 10, -3 },
              { -2071, 10, -4 },
              { -739, 10, -3 },
              { 10101, 10, -4 },
              { -10146, 10, -4 },
              { 7339, 10, -4 },
              { 10429, 10, -4 },
              { -7134, 10, -4 },
              { 8243, 10, -4 },
              { -9358, 10, -4 },
              { -5299, 10, -4 },
              { 12256, 10, -4 },
              { -11301, 10, -4 },
              { 629, 10, -3 },
              { -438, 10, -3 },
              { 12992, 10, -4 },
              { 7404, 10, -4 },
              { -10211, 10, -4 },
              { -2234, 10, -4 },
              { 15566, 10, -4 },
              { -11738, 10, -4 },
              { 5978, 10, -4 },
              { -2341, 10, -4 },
              { 8286, 10, -4 },
              { -3323, 10, -4 },
              { -11541, 10, -4 },
              { -10319, 10, -4 },
              { -18, 10, -2 },
              { 1297, 10, -4 },
              { -132, 10, -3 },
              { 1833, 10, -4 },
              { 2912, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "04367B4400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 856941, 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 { 61038, 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 {
                  "10454371 7 18340211894985846190",
                  "10864689 126 18341051796925226760",
                  "11410812 94 18337953528563226880",
                  "11621639 254 18341888645433140559",
                  "12888983 3 17843392137295842488",
                  "13726171 33 18336830801207310408",
                  "14040222 383 18411414025052213608",
                  "14114211 80 18129666271217219443",
                  "14747282 140 18408603678069417869",
                  "14790565 3 18339360769332037763",
                  "15152005 290 18410854322194307222",
                  "15198563 99 18056463179411063607",
                  "15400415 2 18267299837651223560",
                  "155225 6 18266459793824792129",
                  "15685185 35 18408598159078796357",
                  "16126227 98 18410857655273155640",
                  "19053607 189 18267570317500555474",
                  "21057603 308 17986383396174888473",
                  "21133410 127 17971473988336436172",
                  "23569914 152 10989916263273383137",
                  "23569914 2 16229682600604148461",
                  "23569943 247 9078527345344756357",
                  "437795 171 17899971634537998956",
                  "4403749 210 18407758123088509581",
                  "44802255 64 17774727584295694550",
                  "5265222 85 18411700950532430497",
                  "53794403 172 17835520423639500143",
                  "57591035 28 17973977804669037383",
                  "5776283 40 18413385458175574992",
                  "59567204 34 18338517560157141010",
                  "636775 72 18266178512881070048"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 61337, 10, -2 },
                  { 2688, 10, -2 },
                  { 863, 10, -2 },
                  { 7, 10, -1 },
                  { 10627, 10, -2 },
                  { 27, 10, -1 },
                  { 1, 10, -2 },
                  { -4271, 10, -2 },
                  { 207, 10, -2 },
                  { -1431, 10, -2 },
                  { 55, 10, -2 },
                  { 7, 10, -2 },
                  { 27, 10, -2 },
                  { -161, 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 { 1265747, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3513, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              84,
              108,
              12,
              70,
              48,
              89,
              19,
              85,
              87,
              45,
              27,
              23,
              65,
              82,
              100,
              92,
              50,
              119,
              124,
              22,
              20,
              102,
              132,
              25,
              75,
              72,
              76,
              99,
              26,
              127,
              52,
              113,
              61,
              29,
              134,
              104,
              129,
              34,
              95,
              63,
              37,
              47,
              21,
              74,
              131,
              17,
              135,
              98,
              10,
              103,
              71,
              121,
              81,
              66,
              55,
              120,
              116,
              112,
              13,
              36,
              110,
              106,
              11,
              128,
              114,
              123,
              41,
              91,
              4,
              31,
              43,
              122,
              58,
              97,
              115,
              6,
              59,
              8,
              94,
              111,
              15,
              96,
              133,
              18,
              5,
              125,
              46,
              60,
              126,
              93,
              78,
              80,
              57,
              101,
              42,
              88,
              30,
              64,
              77,
              32,
              109,
              90,
              7,
              39,
              33,
              83,
              107,
              86,
              69,
              51,
              117,
              28,
              40,
              35,
              130,
              118,
              2,
              56,
              79,
              68,
              73,
              16,
              54,
              44,
              105,
              49,
              38,
              3,
              24,
              9,
              67,
              14,
              53,
              62
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.36",
          "17 0.28",
          "19 0.08",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.09",
          "23 -0.15",
          "24 -0.15",
          "25 0.54",
          "26 0.12",
          "27 0.09",
          "28 -0.15",
          "29 -0.15",
          "3 -0.65",
          "30 0.13",
          "31 -0.15",
          "32 0.63",
          "4 -0.57",
          "5 -0.52",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.37",
          "59 0.15",
          "6 -0.52",
          "60 0.15",
          "61 0.15",
          "62 0.5",
          "7 -0.55",
          "8 0.91"
        }
      },
      {
        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 { 15, 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 {
          "12",
          "1 1 acceptor",
          "1 18 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 anion",
          "1 6 acceptor",
          "1 7 donor",
          "3 3 4 32 anion",
          "6 19 20 21 22 23 24 rings",
          "6 26 27 28 29 30 31 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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 5
    }
  }
}