PC-Compounds ::= {
  {
    id {
      id cid 6443764
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        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,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        24,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        35,
        35,
        35,
        35,
        36,
        39,
        39,
        39,
        40,
        40,
        42,
        42,
        43,
        43,
        43
      },
      aid2 {
        23,
        37,
        80,
        37,
        38,
        41,
        81,
        41,
        13,
        16,
        47,
        11,
        23,
        48,
        19,
        26,
        58,
        34,
        38,
        12,
        17,
        44,
        13,
        45,
        46,
        14,
        15,
        24,
        16,
        18,
        20,
        21,
        27,
        29,
        49,
        50,
        20,
        22,
        51,
        23,
        31,
        25,
        28,
        52,
        53,
        54,
        26,
        32,
        30,
        55,
        56,
        57,
        33,
        59,
        60,
        37,
        61,
        62,
        34,
        63,
        40,
        64,
        65,
        66,
        67,
        41,
        68,
        69,
        36,
        36,
        38,
        39,
        70,
        42,
        71,
        72,
        73,
        74,
        75,
        43,
        76,
        77,
        78,
        79
      },
      order {
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 8,
        top 12,
        bottom 17,
        below 44,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 35,
        above 36,
        top 38,
        bottom 39,
        below 70,
        parity any,
        type tetrahedral
      },
      planar {
        left 19,
        ltop 9,
        lbottom 22,
        right 20,
        rtop 51,
        rbottom 16,
        parity opposite,
        type planar
      },
      planar {
        left 26,
        ltop 9,
        lbottom 25,
        right 30,
        rtop 63,
        rbottom 34,
        parity opposite,
        type planar
      },
      planar {
        left 36,
        ltop 34,
        lbottom 35,
        right 42,
        rtop 43,
        rbottom 76,
        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,
          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
        },
        conformers {
          {
            x {
              { 68128, 10, -4 },
              { 30992, 10, -4 },
              { 15599, 10, -4 },
              { -82348, 10, -4 },
              { 6989, 10, -4 },
              { 6466, 10, -4 },
              { 19124, 10, -4 },
              { 57909, 10, -4 },
              { -19605, 10, -4 },
              { -62738, 10, -4 },
              { 48763, 10, -4 },
              { 36012, 10, -4 },
              { 28759, 10, -4 },
              { 29751, 10, -4 },
              { 2038, 10, -3 },
              { 1415, 10, -3 },
              { 46547, 10, -4 },
              { 17961, 10, -4 },
              { -9251, 10, -4 },
              { 3858, 10, -4 },
              { 53291, 10, -4 },
              { -15529, 10, -4 },
              { 60799, 10, -4 },
              { 38902, 10, -4 },
              { -28968, 10, -4 },
              { -31834, 10, -4 },
              { 3781, 10, -3 },
              { -7647, 10, -4 },
              { 26666, 10, -4 },
              { -4391, 10, -3 },
              { 53883, 10, -4 },
              { -39685, 10, -4 },
              { -4168, 10, -4 },
              { -56202, 10, -4 },
              { -75054, 10, -4 },
              { -62618, 10, -4 },
              { 23692, 10, -4 },
              { -74017, 10, -4 },
              { -75417, 10, -4 },
              { 43299, 10, -4 },
              { 3488, 10, -4 },
              { -58354, 10, -4 },
              { -4587, 10, -3 },
              { 53894, 10, -4 },
              { 38585, 10, -4 },
              { 2943, 10, -3 },
              { 16113, 10, -4 },
              { 62048, 10, -4 },
              { 7391, 10, -4 },
              { 19516, 10, -4 },
              { 7157, 10, -4 },
              { 33394, 10, -4 },
              { 46511, 10, -4 },
              { 44063, 10, -4 },
              { 27208, 10, -4 },
              { 39952, 10, -4 },
              { 39645, 10, -4 },
              { -18372, 10, -4 },
              { -14224, 10, -4 },
              { 396, 10, -4 },
              { 37257, 10, -4 },
              { 24986, 10, -4 },
              { -4477, 10, -3 },
              { 63497, 10, -4 },
              { -46241, 10, -4 },
              { -45209, 10, -4 },
              { -35356, 10, -4 },
              { -13547, 10, -4 },
              { 1061, 10, -4 },
              { -83974, 10, -4 },
              { -84633, 10, -4 },
              { -75124, 10, -4 },
              { -67079, 10, -4 },
              { 33343, 10, -4 },
              { 44468, 10, -4 },
              { -64193, 10, -4 },
              { -36901, 10, -4 },
              { -45469, 10, -4 },
              { -45797, 10, -4 },
              { 29005, 10, -4 },
              { 12095, 10, -4 }
            },
            y {
              { 3704, 10, -4 },
              { 57715, 10, -4 },
              { 54816, 10, -4 },
              { 13774, 10, -4 },
              { -31316, 10, -4 },
              { -9489, 10, -4 },
              { -9099, 10, -4 },
              { -12407, 10, -4 },
              { 6179, 10, -4 },
              { 13011, 10, -4 },
              { -23373, 10, -4 },
              { -21296, 10, -4 },
              { -8987, 10, -4 },
              { 3884, 10, -4 },
              { 11787, 10, -4 },
              { 3466, 10, -4 },
              { -22918, 10, -4 },
              { 26251, 10, -4 },
              { 4469, 10, -4 },
              { 5387, 10, -4 },
              { -12931, 10, -4 },
              { 1394, 10, -4 },
              { -5906, 10, -4 },
              { 8546, 10, -4 },
              { 1409, 10, -4 },
              { 4499, 10, -4 },
              { -33173, 10, -4 },
              { -1168, 10, -4 },
              { 3536, 10, -3 },
              { 5453, 10, -4 },
              { -9159, 10, -4 },
              { -1134, 10, -4 },
              { -15899, 10, -4 },
              { 3522, 10, -4 },
              { -7486, 10, -4 },
              { -9711, 10, -4 },
              { 50093, 10, -4 },
              { 7515, 10, -4 },
              { -15139, 10, -4 },
              { -9222, 10, -4 },
              { -18325, 10, -4 },
              { -21296, 10, -4 },
              { -22805, 10, -4 },
              { -32579, 10, -4 },
              { -21063, 10, -4 },
              { -29994, 10, -4 },
              { -17196, 10, -4 },
              { -9851, 10, -4 },
              { 28503, 10, -4 },
              { 29001, 10, -4 },
              { 7742, 10, -4 },
              { 14054, 10, -4 },
              { 15211, 10, -4 },
              { 325, 10, -4 },
              { -30918, 10, -4 },
              { -3437, 10, -3 },
              { -42968, 10, -4 },
              { 8398, 10, -4 },
              { 1353, 10, -4 },
              { 5811, 10, -4 },
              { 33731, 10, -4 },
              { 32838, 10, -4 },
              { 7914, 10, -4 },
              { -5849, 10, -4 },
              { 7478, 10, -4 },
              { -10244, 10, -4 },
              { -2939, 10, -4 },
              { -21539, 10, -4 },
              { -20379, 10, -4 },
              { -9385, 10, -4 },
              { -12858, 10, -4 },
              { -25956, 10, -4 },
              { -12454, 10, -4 },
              { -12041, 10, -4 },
              { -6128, 10, -4 },
              { -30299, 10, -4 },
              { -22154, 10, -4 },
              { -16108, 10, -4 },
              { -32918, 10, -4 },
              { 67269, 10, -4 },
              { -32699, 10, -4 }
            },
            z {
              { -7387, 10, -4 },
              { -7129, 10, -4 },
              { 9291, 10, -4 },
              { 7485, 10, -4 },
              { 32231, 10, -4 },
              { 38501, 10, -4 },
              { -752, 10, -4 },
              { 6131, 10, -4 },
              { -18157, 10, -4 },
              { -4759, 10, -4 },
              { 4406, 10, -4 },
              { 1267, 10, -3 },
              { 8993, 10, -4 },
              { 13798, 10, -4 },
              { 6693, 10, -4 },
              { -2041, 10, -4 },
              { -10481, 10, -4 },
              { 8527, 10, -4 },
              { -9318, 10, -4 },
              { -11818, 10, -4 },
              { -16423, 10, -4 },
              { 3595, 10, -4 },
              { -5733, 10, -4 },
              { 24419, 10, -4 },
              { 1899, 10, -4 },
              { -12167, 10, -4 },
              { -1692, 10, -3 },
              { 15974, 10, -4 },
              { -362, 10, -4 },
              { -17843, 10, -4 },
              { -30183, 10, -4 },
              { 11929, 10, -4 },
              { 17779, 10, -4 },
              { -10721, 10, -4 },
              { -148, 10, -3 },
              { -9558, 10, -4 },
              { 1434, 10, -4 },
              { 1025, 10, -4 },
              { 11652, 10, -4 },
              { -38405, 10, -4 },
              { 30563, 10, -4 },
              { -14656, 10, -4 },
              { -22702, 10, -4 },
              { 7383, 10, -4 },
              { 23331, 10, -4 },
              { 11413, 10, -4 },
              { -5983, 10, -4 },
              { 15043, 10, -4 },
              { 6577, 10, -4 },
              { 19037, 10, -4 },
              { -2191, 10, -3 },
              { 32114, 10, -4 },
              { 20226, 10, -4 },
              { 2945, 10, -3 },
              { -15815, 10, -4 },
              { -27578, 10, -4 },
              { -12362, 10, -4 },
              { -27919, 10, -4 },
              { 24439, 10, -4 },
              { 17902, 10, -4 },
              { 1945, 10, -4 },
              { -10899, 10, -4 },
              { -28389, 10, -4 },
              { -34002, 10, -4 },
              { 13281, 10, -4 },
              { 9669, 10, -4 },
              { 2183, 10, -3 },
              { 18798, 10, -4 },
              { 9373, 10, -4 },
              { -7546, 10, -4 },
              { 17123, 10, -4 },
              { 9985, 10, -4 },
              { 18221, 10, -4 },
              { -35167, 10, -4 },
              { -48741, 10, -4 },
              { -1293, 10, -3 },
              { -16505, 10, -4 },
              { -3132, 10, -3 },
              { -26962, 10, -4 },
              { -6115, 10, -4 },
              { 40491, 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 "006252F400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 115849, 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 { 10674, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10721379 63 18342181124010847588",
                  "11007060 377 13406802099739568317",
                  "11115154 58 18340780242801431872",
                  "117089 54 15265397777608572838",
                  "12107698 1 18342739594075904649",
                  "12166972 35 18060134340828625145",
                  "12522641 24 18334574659962832361",
                  "13782708 43 18113890564312474299",
                  "15001296 14 18264753532642461447",
                  "15439362 3 18053095409966113824",
                  "15721738 202 16989125340548214634",
                  "15775530 1 17681285669495324640",
                  "1813 80 18059298661005574804",
                  "18608769 82 17313109653102488539",
                  "21049683 118 12252479915945226236",
                  "23516275 137 18195264234400428203",
                  "23522609 53 17679042416867532381",
                  "23559900 14 17917701410275778063",
                  "24771750 20 18191593162754030028",
                  "3680242 22 14476954610331565219",
                  "4093350 32 17846212289566693360",
                  "9831232 110 18413669098105907647"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 82978, 10, -2 },
                  { 1904, 10, -2 },
                  { 448, 10, -2 },
                  { 306, 10, -2 },
                  { 3024, 10, -2 },
                  { 844, 10, -2 },
                  { -77, 10, -2 },
                  { -66, 10, -1 },
                  { 65, 10, -1 },
                  { -662, 10, -2 },
                  { 4, 10, -1 },
                  { -271, 10, -2 },
                  { -225, 10, -2 },
                  { 52, 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 { 1791512, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4596, 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,
              83,
              95,
              23,
              108,
              99,
              37,
              40,
              94,
              116,
              88,
              34,
              43,
              70,
              90,
              44,
              86,
              8,
              82,
              92,
              101,
              28,
              19,
              53,
              62,
              47,
              79,
              26,
              7,
              105,
              98,
              114,
              57,
              109,
              121,
              21,
              60,
              52,
              55,
              93,
              42,
              72,
              89,
              9,
              112,
              120,
              31,
              100,
              39,
              13,
              77,
              38,
              58,
              15,
              106,
              111,
              59,
              51,
              107,
              85,
              75,
              110,
              68,
              119,
              10,
              69,
              80,
              27,
              113,
              65,
              24,
              5,
              78,
              18,
              74,
              33,
              30,
              29,
              66,
              56,
              22,
              41,
              84,
              6,
              16,
              102,
              11,
              35,
              117,
              63,
              48,
              50,
              4,
              17,
              12,
              67,
              118,
              3,
              54,
              87,
              115,
              36,
              25,
              73,
              45,
              71,
              91,
              46,
              2,
              64,
              32,
              76,
              14,
              103,
              81,
              104,
              61,
              96,
              20,
              97,
              49
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "53",
          "1 -0.57",
          "10 -0.66",
          "11 0.44",
          "12 0.18",
          "13 -0.33",
          "14 -0.18",
          "15 -0.18",
          "16 -0.2",
          "17 -0.28",
          "18 0.18",
          "19 0.1",
          "2 -0.65",
          "20 -0.11",
          "21 0.01",
          "22 -0.14",
          "23 0.62",
          "24 0.18",
          "25 -0.14",
          "26 0.1",
          "27 0.14",
          "28 0.14",
          "29 0.06",
          "3 -0.57",
          "30 -0.14",
          "31 -0.15",
          "32 0.14",
          "33 0.06",
          "34 0.42",
          "35 0.2",
          "36 -0.12",
          "37 0.66",
          "38 0.72",
          "4 -0.57",
          "40 -0.3",
          "41 0.66",
          "42 -0.29",
          "43 0.14",
          "47 0.27",
          "48 0.37",
          "5 -0.65",
          "51 0.15",
          "58 0.4",
          "6 -0.57",
          "63 0.15",
          "64 0.15",
          "7 0.03",
          "74 0.15",
          "75 0.15",
          "76 0.15",
          "8 -0.73",
          "80 0.5",
          "81 0.5",
          "9 -0.6"
        }
      },
      {
        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 { 116, 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 {
          "21",
          "1 1 acceptor",
          "1 10 acceptor",
          "1 10 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 40 hydrophobe",
          "1 43 hydrophobe",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "1 8 donor",
          "1 9 cation",
          "1 9 donor",
          "3 2 3 37 anion",
          "3 5 6 41 anion",
          "5 10 34 35 36 38 rings",
          "5 7 13 14 15 16 rings",
          "5 8 11 17 21 23 rings",
          "5 9 19 22 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 43,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 3,
      bond-chiral-def 3,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 24
    }
  }
}