PC-Compounds ::= {
  {
    id {
      id cid 16746253
    },
    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,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81,
        82,
        83,
        84,
        85
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        34,
        34,
        35,
        35,
        37,
        37,
        37,
        38,
        38,
        38,
        39,
        39,
        39,
        40,
        40,
        40,
        41,
        41,
        41,
        42,
        42,
        42
      },
      aid2 {
        15,
        26,
        24,
        25,
        18,
        37,
        21,
        38,
        26,
        12,
        19,
        20,
        33,
        39,
        40,
        36,
        41,
        42,
        10,
        11,
        16,
        43,
        12,
        44,
        45,
        15,
        18,
        46,
        47,
        14,
        17,
        22,
        48,
        15,
        21,
        27,
        28,
        26,
        49,
        50,
        23,
        24,
        51,
        52,
        25,
        53,
        54,
        23,
        29,
        30,
        55,
        56,
        57,
        58,
        59,
        31,
        60,
        32,
        61,
        34,
        62,
        35,
        63,
        33,
        64,
        33,
        65,
        36,
        66,
        36,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81,
        82,
        83,
        84,
        85
      },
      order {
        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,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 11,
        bottom 16,
        below 43,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 14,
        top 17,
        bottom 22,
        below 48,
        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,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81,
          82,
          83,
          84,
          85
        },
        conformers {
          {
            x {
              { 528, 10, -4 },
              { -23439, 10, -4 },
              { -22348, 10, -4 },
              { 23231, 10, -4 },
              { 1149, 10, -3 },
              { -25698, 10, -4 },
              { -38522, 10, -4 },
              { 63513, 10, -4 },
              { -23206, 10, -4 },
              { -35133, 10, -4 },
              { -10924, 10, -4 },
              { -30862, 10, -4 },
              { 24885, 10, -4 },
              { 1241, 10, -3 },
              { 796, 10, -4 },
              { -27309, 10, -4 },
              { 21078, 10, -4 },
              { -11063, 10, -4 },
              { -17722, 10, -4 },
              { -36676, 10, -4 },
              { 12155, 10, -4 },
              { 35155, 10, -4 },
              { 456, 10, -4 },
              { -1255, 10, -3 },
              { -31051, 10, -4 },
              { 11017, 10, -4 },
              { -39951, 10, -4 },
              { -1839, 10, -3 },
              { 47844, 10, -4 },
              { 31885, 10, -4 },
              { -43675, 10, -4 },
              { -22113, 10, -4 },
              { -34757, 10, -4 },
              { 57261, 10, -4 },
              { 41302, 10, -4 },
              { 53991, 10, -4 },
              { -21584, 10, -4 },
              { 22003, 10, -4 },
              { -51585, 10, -4 },
              { -29329, 10, -4 },
              { 76724, 10, -4 },
              { 60166, 10, -4 },
              { -21212, 10, -4 },
              { -43418, 10, -4 },
              { -39146, 10, -4 },
              { -23301, 10, -4 },
              { -39385, 10, -4 },
              { 29546, 10, -4 },
              { 16561, 10, -4 },
              { 29994, 10, -4 },
              { -916, 10, -3 },
              { -23828, 10, -4 },
              { -43597, 10, -4 },
              { -42369, 10, -4 },
              { 296, 10, -4 },
              { -7127, 10, -4 },
              { -566, 10, -3 },
              { -24779, 10, -4 },
              { -39241, 10, -4 },
              { -4732, 10, -3 },
              { -8532, 10, -4 },
              { 50538, 10, -4 },
              { 22078, 10, -4 },
              { -53614, 10, -4 },
              { -14825, 10, -4 },
              { 66986, 10, -4 },
              { 38266, 10, -4 },
              { -3145, 10, -3 },
              { -19651, 10, -4 },
              { -1448, 10, -3 },
              { 31751, 10, -4 },
              { 19945, 10, -4 },
              { 1481, 10, -3 },
              { -52905, 10, -4 },
              { -59578, 10, -4 },
              { -52983, 10, -4 },
              { -26685, 10, -4 },
              { -20222, 10, -4 },
              { -33724, 10, -4 },
              { 82038, 10, -4 },
              { 76175, 10, -4 },
              { 82954, 10, -4 },
              { 68573, 10, -4 },
              { 57644, 10, -4 },
              { 51834, 10, -4 }
            },
            y {
              { 1364, 10, -3 },
              { 54781, 10, -4 },
              { -6889, 10, -4 },
              { 5447, 10, -4 },
              { 23466, 10, -4 },
              { 32343, 10, -4 },
              { -51481, 10, -4 },
              { -22157, 10, -4 },
              { 2741, 10, -4 },
              { 1133, 10, -3 },
              { 3584, 10, -4 },
              { 25655, 10, -4 },
              { 16163, 10, -4 },
              { 10041, 10, -4 },
              { 9234, 10, -4 },
              { -11784, 10, -4 },
              { 26204, 10, -4 },
              { -1335, 10, -4 },
              { 44128, 10, -4 },
              { 36279, 10, -4 },
              { 4985, 10, -4 },
              { 5973, 10, -4 },
              { -652, 10, -4 },
              { 51011, 10, -4 },
              { 43338, 10, -4 },
              { 20899, 10, -4 },
              { -16337, 10, -4 },
              { -20417, 10, -4 },
              { 568, 10, -3 },
              { -3078, 10, -4 },
              { -2952, 10, -3 },
              { -336, 10, -2 },
              { -38152, 10, -4 },
              { -3663, 10, -4 },
              { -12419, 10, -4 },
              { -12712, 10, -4 },
              { -11663, 10, -4 },
              { 51, 10, -4 },
              { -56348, 10, -4 },
              { -60529, 10, -4 },
              { -22543, 10, -4 },
              { -31695, 10, -4 },
              { 6742, 10, -4 },
              { 11281, 10, -4 },
              { 7163, 10, -4 },
              { 25418, 10, -4 },
              { 31129, 10, -4 },
              { 22207, 10, -4 },
              { 35149, 10, -4 },
              { 29472, 10, -4 },
              { 41185, 10, -4 },
              { 51184, 10, -4 },
              { 4304, 10, -3 },
              { 27602, 10, -4 },
              { -4506, 10, -4 },
              { 60128, 10, -4 },
              { 44613, 10, -4 },
              { 36627, 10, -4 },
              { 46803, 10, -4 },
              { -1015, 10, -3 },
              { -17009, 10, -4 },
              { 12661, 10, -4 },
              { -3237, 10, -4 },
              { -32588, 10, -4 },
              { -39915, 10, -4 },
              { -3489, 10, -4 },
              { -19262, 10, -4 },
              { -15711, 10, -4 },
              { -355, 10, -3 },
              { -19946, 10, -4 },
              { 1257, 10, -4 },
              { -10708, 10, -4 },
              { 5669, 10, -4 },
              { -55732, 10, -4 },
              { -50763, 10, -4 },
              { -66872, 10, -4 },
              { -56889, 10, -4 },
              { -61944, 10, -4 },
              { -70472, 10, -4 },
              { -13085, 10, -4 },
              { -2475, 10, -3 },
              { -30366, 10, -4 },
              { -38356, 10, -4 },
              { -26615, 10, -4 },
              { -38119, 10, -4 }
            },
            z {
              { -9945, 10, -4 },
              { -2056, 10, -3 },
              { 26746, 10, -4 },
              { 32139, 10, -4 },
              { -27456, 10, -4 },
              { -3193, 10, -4 },
              { -10782, 10, -4 },
              { -12335, 10, -4 },
              { 4, 10, -4 },
              { 5332, 10, -4 },
              { 8469, 10, -4 },
              { 8731, 10, -4 },
              { 5347, 10, -4 },
              { 11149, 10, -4 },
              { 3451, 10, -4 },
              { -2884, 10, -4 },
              { -5565, 10, -4 },
              { 21501, 10, -4 },
              { 476, 10, -4 },
              { -12134, 10, -4 },
              { 24201, 10, -4 },
              { 646, 10, -4 },
              { 29351, 10, -4 },
              { -12123, 10, -4 },
              { -24438, 10, -4 },
              { -1547, 10, -3 },
              { 859, 10, -4 },
              { -9248, 10, -4 },
              { 6433, 10, -4 },
              { -9451, 10, -4 },
              { -1763, 10, -4 },
              { -11872, 10, -4 },
              { -8128, 10, -4 },
              { 2124, 10, -4 },
              { -13763, 10, -4 },
              { -7975, 10, -4 },
              { 40161, 10, -4 },
              { 45277, 10, -4 },
              { -6808, 10, -4 },
              { -17391, 10, -4 },
              { -6387, 10, -4 },
              { -22725, 10, -4 },
              { -10026, 10, -4 },
              { -1845, 10, -4 },
              { 1465, 10, -3 },
              { 16668, 10, -4 },
              { 12972, 10, -4 },
              { 13265, 10, -4 },
              { -1079, 10, -4 },
              { -11052, 10, -4 },
              { 6651, 10, -4 },
              { 6261, 10, -4 },
              { -6944, 10, -4 },
              { -15595, 10, -4 },
              { 39421, 10, -4 },
              { -942, 10, -3 },
              { -17739, 10, -4 },
              { -30434, 10, -4 },
              { -30823, 10, -4 },
              { 5839, 10, -4 },
              { -12301, 10, -4 },
              { 14313, 10, -4 },
              { -14078, 10, -4 },
              { 1342, 10, -4 },
              { -16857, 10, -4 },
              { 6943, 10, -4 },
              { -21624, 10, -4 },
              { 42661, 10, -4 },
              { 47264, 10, -4 },
              { 41131, 10, -4 },
              { 50127, 10, -4 },
              { 45093, 10, -4 },
              { 51339, 10, -4 },
              { 4052, 10, -4 },
              { -11806, 10, -4 },
              { -9521, 10, -4 },
              { -27383, 10, -4 },
              { -11466, 10, -4 },
              { -18772, 10, -4 },
              { -7924, 10, -4 },
              { 4332, 10, -4 },
              { -10864, 10, -4 },
              { -24965, 10, -4 },
              { -32099, 10, -4 },
              { -19666, 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 "00FF870D00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 171288, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 60926, 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 {
                  "10258939 38 18194946656054182200",
                  "10290309 65 17908719331705256735",
                  "10940486 97 18261967245433417076",
                  "11093857 51 17256498848218560649",
                  "11115154 58 17971737021155567719",
                  "11578080 2 17988637523564844960",
                  "117089 54 17906740550062319126",
                  "12633046 712 17846777395599154208",
                  "12660671 118 16598427915075527249",
                  "12788726 201 18041264505557003393",
                  "13383668 90 17825126817478590158",
                  "13636023 51 17487042617001794105",
                  "13690498 29 18336839627681627134",
                  "14040221 310 18115326518446673982",
                  "14114206 34 17022903441385470102",
                  "14725015 67 18129942398390584014",
                  "14790565 3 17025722451829595488",
                  "14856354 85 17097244686224498768",
                  "15297060 5 17908701731056040065",
                  "15361156 5 18115042852667351332",
                  "16096371 109 10012825269003390839",
                  "18603816 31 18118681020701001062",
                  "21033650 10 18113900408134956400",
                  "244849 19 17559367263421450384",
                  "3383291 50 18268431226615681541",
                  "376196 1 14112218909279967321",
                  "4015057 19 16700869632542144152",
                  "4394409 98 17619624683953908482",
                  "59444896 2 12334185633668395569",
                  "6677587 24 16320292722282877423",
                  "6700243 42 18339346569648035011",
                  "70251023 43 18049441749388776273",
                  "9831232 110 17262148642055062495"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 82005, 10, -2 },
                  { 1211, 10, -2 },
                  { 793, 10, -2 },
                  { 337, 10, -2 },
                  { 2082, 10, -2 },
                  { 25, 10, -1 },
                  { -43, 10, -1 },
                  { 1493, 10, -2 },
                  { 553, 10, -2 },
                  { -1418, 10, -2 },
                  { 804, 10, -2 },
                  { 63, 10, -2 },
                  { -63, 10, -2 },
                  { 195, 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 { 1759269, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 453, 10, 0 }
              }
            }
          }
        },
        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 {
              2,
              101,
              38,
              5,
              79,
              66,
              24,
              70,
              100,
              88,
              95,
              39,
              104,
              48,
              32,
              27,
              44,
              22,
              103,
              94,
              57,
              54,
              51,
              64,
              75,
              65,
              36,
              93,
              29,
              26,
              53,
              8,
              89,
              69,
              33,
              99,
              90,
              98,
              55,
              106,
              19,
              12,
              97,
              78,
              83,
              85,
              31,
              84,
              23,
              1,
              91,
              63,
              41,
              77,
              6,
              61,
              67,
              17,
              43,
              107,
              72,
              56,
              37,
              102,
              74,
              35,
              62,
              21,
              7,
              68,
              87,
              82,
              25,
              59,
              16,
              45,
              76,
              11,
              47,
              10,
              80,
              4,
              42,
              52,
              13,
              86,
              20,
              34,
              71,
              58,
              60,
              14,
              28,
              50,
              92,
              18,
              30,
              49,
              105,
              96,
              40,
              15,
              81,
              73,
              9,
              46,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "50",
          "1 -0.23",
          "11 -0.14",
          "12 0.27",
          "13 0.29",
          "14 -0.14",
          "15 0.08",
          "16 -0.14",
          "17 0.06",
          "18 0.08",
          "19 0.27",
          "2 -0.56",
          "20 0.27",
          "21 0.08",
          "22 -0.14",
          "23 -0.15",
          "24 0.28",
          "25 0.28",
          "26 0.66",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 0.1",
          "34 -0.15",
          "35 -0.15",
          "36 0.1",
          "37 0.28",
          "38 0.28",
          "39 0.37",
          "4 -0.36",
          "40 0.37",
          "41 0.37",
          "42 0.37",
          "5 -0.57",
          "55 0.15",
          "6 -0.81",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "7 -0.84",
          "8 -0.84",
          "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 { 118, 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 {
          "12",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 7 cation",
          "1 8 cation",
          "6 1 13 14 15 17 26 rings",
          "6 11 14 15 18 21 23 rings",
          "6 16 27 28 31 32 33 rings",
          "6 2 6 19 20 24 25 rings",
          "6 22 29 30 34 35 36 rings"
        }
      }
    },
    count {
      heavy-atom 42,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}