PC-Compounds ::= {
  {
    id {
      id cid 60150701
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        21,
        22
      },
      aid2 {
        12,
        14,
        20,
        22,
        23,
        47,
        23,
        7,
        8,
        24,
        25,
        9,
        26,
        27,
        10,
        28,
        29,
        11,
        30,
        31,
        12,
        32,
        33,
        13,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        15,
        16,
        18,
        41,
        19,
        42,
        18,
        19,
        20,
        43,
        44,
        21,
        22,
        45,
        46,
        23
      },
      order {
        single,
        single,
        double,
        double,
        single,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 14335, 10, -4 },
              { -41535, 10, -4 },
              { -66266, 10, -4 },
              { -84529, 10, -4 },
              { -70344, 10, -4 },
              { 61786, 10, -4 },
              { 73615, 10, -4 },
              { 48911, 10, -4 },
              { 86289, 10, -4 },
              { 37402, 10, -4 },
              { 97536, 10, -4 },
              { 24647, 10, -4 },
              { 110042, 10, -4 },
              { 1495, 10, -4 },
              { -8075, 10, -4 },
              { -1999, 10, -4 },
              { -24634, 10, -4 },
              { -2114, 10, -3 },
              { -15065, 10, -4 },
              { -38253, 10, -4 },
              { -48754, 10, -4 },
              { -62625, 10, -4 },
              { -72841, 10, -4 },
              { 6447, 10, -3 },
              { 5996, 10, -3 },
              { 75749, 10, -4 },
              { 70737, 10, -4 },
              { 50619, 10, -4 },
              { 46244, 10, -4 },
              { 84076, 10, -4 },
              { 89516, 10, -4 },
              { 3551, 10, -3 },
              { 40102, 10, -4 },
              { 9996, 10, -3 },
              { 9425, 10, -3 },
              { 22138, 10, -4 },
              { 26252, 10, -4 },
              { 108023, 10, -4 },
              { 117955, 10, -4 },
              { 113778, 10, -4 },
              { -5401, 10, -4 },
              { 5074, 10, -4 },
              { -28241, 10, -4 },
              { -17552, 10, -4 },
              { -49741, 10, -4 },
              { -45177, 10, -4 },
              { -91523, 10, -4 }
            },
            y {
              { 3757, 10, -4 },
              { -19554, 10, -4 },
              { -11674, 10, -4 },
              { 5651, 10, -4 },
              { 21756, 10, -4 },
              { 4349, 10, -4 },
              { -3077, 10, -4 },
              { -3917, 10, -4 },
              { 5434, 10, -4 },
              { 4039, 10, -4 },
              { -2221, 10, -4 },
              { -423, 10, -3 },
              { 6309, 10, -4 },
              { 908, 10, -4 },
              { 11047, 10, -4 },
              { -12129, 10, -4 },
              { -4885, 10, -4 },
              { 8151, 10, -4 },
              { -15025, 10, -4 },
              { -7902, 10, -4 },
              { 3296, 10, -4 },
              { -546, 10, -4 },
              { 1046, 10, -3 },
              { 7371, 10, -4 },
              { 13573, 10, -4 },
              { -12083, 10, -4 },
              { -6468, 10, -4 },
              { -13055, 10, -4 },
              { -7006, 10, -4 },
              { 14607, 10, -4 },
              { 8459, 10, -4 },
              { 13114, 10, -4 },
              { 7487, 10, -4 },
              { -11277, 10, -4 },
              { -5418, 10, -4 },
              { -7491, 10, -4 },
              { -13022, 10, -4 },
              { 15284, 10, -4 },
              { 639, 10, -4 },
              { 9436, 10, -4 },
              { 21218, 10, -4 },
              { -20357, 10, -4 },
              { 16356, 10, -4 },
              { -2527, 10, -3 },
              { 7375, 10, -4 },
              { 1098, 10, -3 },
              { 12525, 10, -4 }
            },
            z {
              { 14816, 10, -4 },
              { -4024, 10, -4 },
              { -9523, 10, -4 },
              { -10994, 10, -4 },
              { -288, 10, -3 },
              { 1886, 10, -4 },
              { -4395, 10, -4 },
              { 2251, 10, -4 },
              { -5434, 10, -4 },
              { 8391, 10, -4 },
              { -12421, 10, -4 },
              { 918, 10, -3 },
              { -13829, 10, -4 },
              { 10949, 10, -4 },
              { 1054, 10, -3 },
              { 7425, 10, -4 },
              { 3082, 10, -4 },
              { 6607, 10, -4 },
              { 3493, 10, -4 },
              { -1033, 10, -4 },
              { -1483, 10, -4 },
              { -6035, 10, -4 },
              { -6569, 10, -4 },
              { 12085, 10, -4 },
              { -3769, 10, -4 },
              { 1494, 10, -4 },
              { -14426, 10, -4 },
              { 8068, 10, -4 },
              { -7927, 10, -4 },
              { -11024, 10, -4 },
              { 46, 10, -2 },
              { 2518, 10, -4 },
              { 18451, 10, -4 },
              { -6739, 10, -4 },
              { -22379, 10, -4 },
              { -998, 10, -4 },
              { 15526, 10, -4 },
              { -19763, 10, -4 },
              { -18831, 10, -4 },
              { -4026, 10, -4 },
              { 13276, 10, -4 },
              { 7873, 10, -4 },
              { 6447, 10, -4 },
              { 85, 10, -3 },
              { 8639, 10, -4 },
              { -8428, 10, -4 },
              { -11245, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0395D3AD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 430791, 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 { 55915, 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 {
                  "10 15 12107504832170975840",
                  "11315181 36 18271815644176393256",
                  "11408170 108 14692301633400576588",
                  "11463208 3 15840977988981193167",
                  "11638347 137 9799698095796943292",
                  "12498461 61 11455886937214313028",
                  "12539745 222 12895083890340413234",
                  "13383668 90 17988916795829208527",
                  "13885169 127 16200157568653502769",
                  "13964095 4 18342172267708408249",
                  "14150022 121 11314297335104287623",
                  "14344974 52 18041282170641076580",
                  "14428016 248 17095527296870723756",
                  "14428016 86 15647051556754428488",
                  "15183329 4 18343018874255275010",
                  "15247644 1 14836125455860166956",
                  "155225 1 16732701644979870916",
                  "15690457 1 13901907804791439084",
                  "15706992 2 16443354147634035133",
                  "1754911 235 18407761452526589908",
                  "1768 4 15213021557159780316",
                  "20721686 146 17604700051163326669",
                  "20735858 18 8574713520076985473",
                  "21095086 128 13398634940384731764",
                  "21095123 145 17240490234408057435",
                  "21095123 293 16950281793419117340",
                  "21267235 1 18271237331721357987",
                  "21360443 89 8069731976526874105",
                  "21792961 116 18131073744774016827",
                  "21792965 78 14260767552786156397",
                  "22224240 67 13190340158509281577",
                  "232437 2 12679465284014941012",
                  "23559900 14 17773865574882423776",
                  "23576562 1 18265325304152169317",
                  "246663 6 15267346223944897836",
                  "3004659 81 18342170090270895792",
                  "335352 9 18411975867436484109",
                  "3711267 37 16298392331705399532",
                  "59521270 166 16773803558716717969",
                  "59682541 35 11169916087062826964",
                  "636775 72 13551456048207424471",
                  "636775 8 18261956366777497731",
                  "9953998 17 12901552346968154417"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44398, 10, -2 },
                  { 3307, 10, -2 },
                  { 137, 10, -2 },
                  { 12, 10, -1 },
                  { 5943, 10, -2 },
                  { 3, 10, -2 },
                  { -4, 10, -2 },
                  { -1035, 10, -2 },
                  { 2102, 10, -2 },
                  { -244, 10, -2 },
                  { 8, 10, -2 },
                  { 74, 10, -2 },
                  { -9, 10, -2 },
                  { -38, 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 { 890891, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2604, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              61,
              27,
              89,
              41,
              92,
              94,
              7,
              23,
              37,
              78,
              53,
              81,
              98,
              104,
              68,
              58,
              35,
              42,
              103,
              77,
              38,
              20,
              62,
              44,
              28,
              21,
              57,
              2,
              84,
              17,
              45,
              70,
              63,
              80,
              4,
              91,
              36,
              31,
              33,
              79,
              93,
              96,
              6,
              39,
              14,
              40,
              54,
              60,
              71,
              50,
              64,
              95,
              47,
              72,
              32,
              18,
              19,
              65,
              25,
              97,
              105,
              43,
              51,
              82,
              83,
              11,
              69,
              15,
              101,
              48,
              102,
              59,
              99,
              75,
              34,
              66,
              10,
              13,
              29,
              56,
              46,
              76,
              88,
              85,
              5,
              100,
              30,
              74,
              67,
              24,
              73,
              90,
              52,
              22,
              8,
              16,
              55,
              9,
              3,
              12,
              49,
              26,
              86,
              87
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.36",
          "12 0.28",
          "14 0.08",
          "15 -0.15",
          "16 -0.15",
          "17 0.09",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.42",
          "21 0.12",
          "22 0.51",
          "23 0.72",
          "3 -0.57",
          "4 -0.65",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "47 0.5",
          "5 -0.57"
        }
      },
      {
        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 { 12, 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 {
          "11",
          "1 1 acceptor",
          "1 13 hydrophobe",
          "1 2 acceptor",
          "1 21 anion",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 4 5 23 anion",
          "3 6 8 10 hydrophobe",
          "3 7 9 11 hydrophobe",
          "6 14 15 16 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 3
    }
  }
}