PC-Compounds ::= {
  {
    id {
      id cid 16745748
    },
    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,
        63,
        64
      },
      element {
        s,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        16,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        34
      },
      aid2 {
        33,
        34,
        14,
        15,
        14,
        29,
        30,
        17,
        21,
        18,
        22,
        23,
        19,
        24,
        26,
        10,
        11,
        14,
        35,
        12,
        36,
        37,
        13,
        38,
        39,
        13,
        40,
        41,
        42,
        43,
        17,
        21,
        25,
        17,
        20,
        24,
        19,
        44,
        45,
        46,
        47,
        27,
        28,
        27,
        29,
        48,
        49,
        30,
        50,
        51,
        52,
        53,
        54,
        55,
        28,
        31,
        56,
        57,
        58,
        59,
        60,
        61,
        32,
        33,
        34,
        62,
        63,
        64
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 2,
        top 17,
        bottom 21,
        below 25,
        parity any,
        type tetrahedral
      }
    },
    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,
          63,
          64
        },
        conformers {
          {
            x {
              { 50652, 10, -4 },
              { -44584, 10, -4 },
              { -36504, 10, -4 },
              { 67752, 10, -4 },
              { -22047, 10, -4 },
              { -4185, 10, -3 },
              { 43173, 10, -4 },
              { 16136, 10, -4 },
              { -57934, 10, -4 },
              { -62192, 10, -4 },
              { -56035, 10, -4 },
              { -57663, 10, -4 },
              { -60216, 10, -4 },
              { -45118, 10, -4 },
              { -32926, 10, -4 },
              { -8021, 10, -4 },
              { -21052, 10, -4 },
              { 31068, 10, -4 },
              { 28136, 10, -4 },
              { -7336, 10, -4 },
              { -31915, 10, -4 },
              { 5519, 10, -3 },
              { 43494, 10, -4 },
              { 3501, 10, -4 },
              { -34625, 10, -4 },
              { 17014, 10, -4 },
              { -18403, 10, -4 },
              { 5813, 10, -4 },
              { 67689, 10, -4 },
              { 56265, 10, -4 },
              { 2969, 10, -3 },
              { 37846, 10, -4 },
              { 3546, 10, -3 },
              { 49541, 10, -4 },
              { -65731, 10, -4 },
              { -58142, 10, -4 },
              { -73134, 10, -4 },
              { -62155, 10, -4 },
              { -45611, 10, -4 },
              { -63174, 10, -4 },
              { -4698, 10, -3 },
              { -54658, 10, -4 },
              { -70891, 10, -4 },
              { 31688, 10, -4 },
              { 22489, 10, -4 },
              { 26531, 10, -4 },
              { 36589, 10, -4 },
              { 55543, 10, -4 },
              { 55359, 10, -4 },
              { 43107, 10, -4 },
              { 34872, 10, -4 },
              { 3836, 10, -4 },
              { -36029, 10, -4 },
              { -25949, 10, -4 },
              { -43505, 10, -4 },
              { -18013, 10, -4 },
              { 6327, 10, -4 },
              { 76639, 10, -4 },
              { 68402, 10, -4 },
              { 56805, 10, -4 },
              { 56579, 10, -4 },
              { 35342, 10, -4 },
              { 31556, 10, -4 },
              { 57487, 10, -4 }
            },
            y {
              { 24992, 10, -4 },
              { 3309, 10, -4 },
              { -41, 10, -2 },
              { -3338, 10, -3 },
              { -9423, 10, -4 },
              { 25975, 10, -4 },
              { -20433, 10, -4 },
              { 5195, 10, -4 },
              { -11609, 10, -4 },
              { -13707, 10, -4 },
              { -25598, 10, -4 },
              { -27849, 10, -4 },
              { -3539, 10, -3 },
              { -3879, 10, -4 },
              { 11114, 10, -4 },
              { 6975, 10, -4 },
              { 1749, 10, -4 },
              { -13144, 10, -4 },
              { -2182, 10, -4 },
              { 18936, 10, -4 },
              { 21127, 10, -4 },
              { -12785, 10, -4 },
              { -33645, 10, -4 },
              { 831, 10, -4 },
              { 18742, 10, -4 },
              { 16853, 10, -4 },
              { 25513, 10, -4 },
              { 23605, 10, -4 },
              { -2064, 10, -3 },
              { -41009, 10, -4 },
              { 2162, 10, -3 },
              { 30985, 10, -4 },
              { 17544, 10, -4 },
              { 33707, 10, -4 },
              { -5961, 10, -4 },
              { -635, 10, -3 },
              { -13194, 10, -4 },
              { -26971, 10, -4 },
              { -27416, 10, -4 },
              { -3209, 10, -3 },
              { -27981, 10, -4 },
              { -44797, 10, -4 },
              { -37707, 10, -4 },
              { -9301, 10, -4 },
              { -20012, 10, -4 },
              { -6707, 10, -4 },
              { 4606, 10, -4 },
              { -3144, 10, -4 },
              { -10844, 10, -4 },
              { -32565, 10, -4 },
              { -3964, 10, -3 },
              { -8095, 10, -4 },
              { 11834, 10, -4 },
              { 25054, 10, -4 },
              { 25164, 10, -4 },
              { 34214, 10, -4 },
              { 325, 10, -2 },
              { -15233, 10, -4 },
              { -22026, 10, -4 },
              { -50603, 10, -4 },
              { -4309, 10, -3 },
              { 35533, 10, -4 },
              { 10588, 10, -4 },
              { 40391, 10, -4 }
            },
            z {
              { -20196, 10, -4 },
              { 9532, 10, -4 },
              { -10803, 10, -4 },
              { -1712, 10, -4 },
              { 17792, 10, -4 },
              { -5299, 10, -4 },
              { 4486, 10, -4 },
              { 6883, 10, -4 },
              { -281, 10, -3 },
              { -1735, 10, -3 },
              { 3162, 10, -4 },
              { -2068, 10, -3 },
              { -7755, 10, -4 },
              { -2115, 10, -4 },
              { 11484, 10, -4 },
              { 7878, 10, -4 },
              { 12762, 10, -4 },
              { 759, 10, -4 },
              { 10923, 10, -4 },
              { -449, 10, -4 },
              { 1, 10, -2 },
              { 872, 10, -4 },
              { -1937, 10, -4 },
              { 11073, 10, -4 },
              { 24617, 10, -4 },
              { -1257, 10, -4 },
              { -4263, 10, -4 },
              { -4911, 10, -4 },
              { 4739, 10, -4 },
              { 2007, 10, -4 },
              { -5731, 10, -4 },
              { 1253, 10, -4 },
              { -17558, 10, -4 },
              { -5497, 10, -4 },
              { 2436, 10, -4 },
              { -2437, 10, -3 },
              { -18026, 10, -4 },
              { 12142, 10, -4 },
              { 6046, 10, -4 },
              { -29122, 10, -4 },
              { -23131, 10, -4 },
              { -7236, 10, -4 },
              { -6798, 10, -4 },
              { -9482, 10, -4 },
              { 824, 10, -4 },
              { 20812, 10, -4 },
              { 12361, 10, -4 },
              { 6033, 10, -4 },
              { -9933, 10, -4 },
              { -12856, 10, -4 },
              { 1202, 10, -4 },
              { 17227, 10, -4 },
              { 33014, 10, -4 },
              { 26832, 10, -4 },
              { 24307, 10, -4 },
              { -10746, 10, -4 },
              { -11136, 10, -4 },
              { 1497, 10, -4 },
              { 15597, 10, -4 },
              { -3237, 10, -4 },
              { 12771, 10, -4 },
              { 10757, 10, -4 },
              { -24865, 10, -4 },
              { -2499, 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 "00FF851400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 785904, 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 { 55848, 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 {
                  "10622 236 18342166783025271495",
                  "11135926 11 18043271200272018412",
                  "11315621 136 18408318887051270142",
                  "117089 54 18267302213491610639",
                  "11963148 33 18195521725751886238",
                  "12107183 9 18052832346516942505",
                  "12522641 126 18333736849508663716",
                  "12645989 146 18265900151487455010",
                  "13533116 47 18411135878701342296",
                  "13540713 5 18341909471181133953",
                  "1361 4 18265895946503410727",
                  "13690498 29 18041842783990065821",
                  "13692114 37 18194111053313709144",
                  "13782708 43 17775007924582568101",
                  "14068700 675 18338514119787922008",
                  "14347332 77 18413953888680942261",
                  "15250474 111 18343868813965833503",
                  "15361156 5 18041854895745333244",
                  "15705408 1 18114477669309695044",
                  "17492 89 18411133645376305485",
                  "18393751 57 17552331681731682224",
                  "19315092 285 18131353033475074592",
                  "19841028 212 18337388353189485843",
                  "19958102 18 18188486990559713703",
                  "20775438 99 18261109742433564578",
                  "21033650 10 16588293939930558845",
                  "23522609 53 18056227806291294625",
                  "23559900 14 18263639576712290424",
                  "23569914 152 17829580909028171127",
                  "24771293 8 18408602536230687168",
                  "3504750 166 18126850399951731248",
                  "4015057 19 18260556623290453672",
                  "50009960 94 17969203587494028514",
                  "57527295 17 18269573735567759376",
                  "6058803 2 18269295524397214544",
                  "6691757 9 17488184782424716345",
                  "7970288 3 18269828891174680271",
                  "9555976 147 17560247915994406153"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 66424, 10, -2 },
                  { 1804, 10, -2 },
                  { 515, 10, -2 },
                  { 165, 10, -2 },
                  { 162, 10, -2 },
                  { 312, 10, -2 },
                  { -1, 10, -1 },
                  { 1684, 10, -2 },
                  { -54, 10, -1 },
                  { -613, 10, -2 },
                  { -111, 10, -2 },
                  { 145, 10, -2 },
                  { -37, 10, -2 },
                  { -424, 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 { 1427792, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3697, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              9,
              25,
              43,
              28,
              15,
              38,
              10,
              39,
              34,
              31,
              46,
              42,
              40,
              37,
              48,
              7,
              36,
              47,
              50,
              18,
              11,
              23,
              49,
              45,
              35,
              24,
              13,
              5,
              29,
              32,
              21,
              2,
              14,
              3,
              33,
              30,
              16,
              27,
              17,
              12,
              26,
              19,
              6,
              4,
              41,
              44,
              22,
              20,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.08",
          "14 0.66",
          "15 0.4",
          "16 0.01",
          "17 0.49",
          "18 0.27",
          "19 0.37",
          "2 -0.43",
          "21 0.49",
          "22 0.27",
          "23 0.27",
          "24 -0.05",
          "26 0.15",
          "27 -0.14",
          "28 -0.15",
          "29 0.28",
          "3 -0.57",
          "30 0.28",
          "31 -0.05",
          "32 -0.15",
          "33 -0.11",
          "34 -0.11",
          "4 -0.56",
          "5 -0.57",
          "52 0.15",
          "56 0.15",
          "57 0.15",
          "6 -0.57",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "7 -0.81",
          "8 -0.57",
          "9 0.06"
        }
      },
      {
        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 { 96, 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 {
          "11",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 8 cation",
          "5 1 31 32 33 34 rings",
          "5 9 10 11 12 13 rings",
          "6 15 16 17 20 21 27 rings",
          "6 4 7 22 23 29 30 rings",
          "6 8 16 20 24 26 28 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}