PC-Compounds ::= {
  {
    id {
      id cid 18619581
    },
    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
      },
      element {
        cl,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        22,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        34,
        35,
        35,
        36,
        37,
        37,
        38,
        39,
        39,
        39,
        40,
        40,
        40
      },
      aid2 {
        33,
        17,
        22,
        20,
        21,
        28,
        69,
        28,
        34,
        39,
        36,
        40,
        12,
        15,
        20,
        18,
        21,
        23,
        12,
        13,
        28,
        41,
        42,
        43,
        14,
        44,
        45,
        15,
        46,
        47,
        48,
        49,
        18,
        25,
        26,
        27,
        19,
        21,
        50,
        51,
        52,
        20,
        53,
        54,
        24,
        29,
        55,
        24,
        30,
        31,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        34,
        35,
        32,
        65,
        33,
        66,
        33,
        67,
        36,
        37,
        68,
        38,
        38,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77
      },
      order {
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 12,
        top 13,
        bottom 28,
        below 41,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 2,
        top 19,
        bottom 21,
        below 50,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 2,
        top 24,
        bottom 29,
        below 55,
        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
        },
        conformers {
          {
            x {
              { 35203, 10, -4 },
              { -322, 10, -4 },
              { -23362, 10, -4 },
              { -10498, 10, -4 },
              { -74012, 10, -4 },
              { -54231, 10, -4 },
              { 39213, 10, -4 },
              { 53733, 10, -4 },
              { -41754, 10, -4 },
              { 4718, 10, -4 },
              { -63103, 10, -4 },
              { -4881, 10, -3 },
              { -70663, 10, -4 },
              { -6262, 10, -3 },
              { -48609, 10, -4 },
              { 18319, 10, -4 },
              { -9421, 10, -4 },
              { 6906, 10, -4 },
              { -22851, 10, -4 },
              { -29272, 10, -4 },
              { -5063, 10, -4 },
              { 13517, 10, -4 },
              { 12489, 10, -4 },
              { 16322, 10, -4 },
              { 31598, 10, -4 },
              { 14669, 10, -4 },
              { 20041, 10, -4 },
              { -62993, 10, -4 },
              { 21696, 10, -4 },
              { 16478, 10, -4 },
              { 23174, 10, -4 },
              { 23494, 10, -4 },
              { 26708, 10, -4 },
              { 34176, 10, -4 },
              { 1658, 10, -3 },
              { 41537, 10, -4 },
              { 2394, 10, -3 },
              { 36419, 10, -4 },
              { 3605, 10, -3 },
              { 60601, 10, -4 },
              { -68273, 10, -4 },
              { -43416, 10, -4 },
              { -49053, 10, -4 },
              { -80332, 10, -4 },
              { -72789, 10, -4 },
              { -67857, 10, -4 },
              { -61926, 10, -4 },
              { -49088, 10, -4 },
              { -42916, 10, -4 },
              { -10537, 10, -4 },
              { -2415, 10, -4 },
              { 8261, 10, -4 },
              { -29613, 10, -4 },
              { -21429, 10, -4 },
              { 15941, 10, -4 },
              { 34182, 10, -4 },
              { 39802, 10, -4 },
              { 31492, 10, -4 },
              { 5066, 10, -4 },
              { 22203, 10, -4 },
              { 14363, 10, -4 },
              { 1077, 10, -3 },
              { 22728, 10, -4 },
              { 27927, 10, -4 },
              { 13784, 10, -4 },
              { 26028, 10, -4 },
              { 26204, 10, -4 },
              { 6941, 10, -4 },
              { -74133, 10, -4 },
              { 19959, 10, -4 },
              { 41569, 10, -4 },
              { 37944, 10, -4 },
              { 25573, 10, -4 },
              { 42532, 10, -4 },
              { 70101, 10, -4 },
              { 55097, 10, -4 },
              { 63059, 10, -4 }
            },
            y {
              { -1327, 10, -4 },
              { 6931, 10, -4 },
              { 14105, 10, -4 },
              { -21276, 10, -4 },
              { -13087, 10, -4 },
              { -10814, 10, -4 },
              { 4646, 10, -4 },
              { 28088, 10, -4 },
              { 15793, 10, -4 },
              { -24186, 10, -4 },
              { 7686, 10, -4 },
              { 1248, 10, -3 },
              { 17261, 10, -4 },
              { 2065, 10, -3 },
              { 25493, 10, -4 },
              { -40653, 10, -4 },
              { -3692, 10, -4 },
              { -38247, 10, -4 },
              { 863, 10, -4 },
              { 1084, 10, -3 },
              { -17042, 10, -4 },
              { 3646, 10, -4 },
              { -18543, 10, -4 },
              { -489, 10, -3 },
              { -34862, 10, -4 },
              { -33552, 10, -4 },
              { -55675, 10, -4 },
              { -6233, 10, -4 },
              { 16417, 10, -4 },
              { -26705, 10, -4 },
              { 267, 10, -4 },
              { -21417, 10, -4 },
              { -7919, 10, -4 },
              { 16283, 10, -4 },
              { 28344, 10, -4 },
              { 28079, 10, -4 },
              { 40138, 10, -4 },
              { 40006, 10, -4 },
              { 1537, 10, -4 },
              { 40568, 10, -4 },
              { 721, 10, -3 },
              { 5025, 10, -4 },
              { 21673, 10, -4 },
              { 13001, 10, -4 },
              { 26546, 10, -4 },
              { 28357, 10, -4 },
              { 11782, 10, -4 },
              { 34959, 10, -4 },
              { 27337, 10, -4 },
              { -5425, 10, -4 },
              { -4208, 10, -3 },
              { -44521, 10, -4 },
              { -769, 10, -3 },
              { 5576, 10, -4 },
              { -2427, 10, -4 },
              { -38972, 10, -4 },
              { -37444, 10, -4 },
              { -23953, 10, -4 },
              { -37048, 10, -4 },
              { -35683, 10, -4 },
              { -22667, 10, -4 },
              { -60055, 10, -4 },
              { -61075, 10, -4 },
              { -57488, 10, -4 },
              { -37172, 10, -4 },
              { 10744, 10, -4 },
              { -2794, 10, -3 },
              { 28686, 10, -4 },
              { -22203, 10, -4 },
              { 49414, 10, -4 },
              { 49537, 10, -4 },
              { -9109, 10, -4 },
              { 3648, 10, -4 },
              { 7275, 10, -4 },
              { 38721, 10, -4 },
              { 47858, 10, -4 },
              { 4441, 10, -3 }
            },
            z {
              { -46814, 10, -4 },
              { 2179, 10, -4 },
              { -13931, 10, -4 },
              { 1651, 10, -3 },
              { 8147, 10, -4 },
              { -2951, 10, -4 },
              { 13404, 10, -4 },
              { 15577, 10, -4 },
              { 169, 10, -4 },
              { -864, 10, -4 },
              { 9907, 10, -4 },
              { 12632, 10, -4 },
              { 636, 10, -4 },
              { -11928, 10, -4 },
              { -8378, 10, -4 },
              { 12629, 10, -4 },
              { 58, 10, -4 },
              { 2497, 10, -4 },
              { 5703, 10, -4 },
              { -3604, 10, -4 },
              { 6278, 10, -4 },
              { 836, 10, -4 },
              { -11568, 10, -4 },
              { -11492, 10, -4 },
              { 746, 10, -3 },
              { 25798, 10, -4 },
              { 15432, 10, -4 },
              { 4232, 10, -4 },
              { 2158, 10, -4 },
              { -22317, 10, -4 },
              { -22653, 10, -4 },
              { -33141, 10, -4 },
              { -33374, 10, -4 },
              { 8389, 10, -4 },
              { -2955, 10, -4 },
              { 9511, 10, -4 },
              { -1833, 10, -4 },
              { 4399, 10, -4 },
              { 26953, 10, -4 },
              { 16306, 10, -4 },
              { 19584, 10, -4 },
              { 18511, 10, -4 },
              { 18613, 10, -4 },
              { -229, 10, -3 },
              { 6086, 10, -4 },
              { -17692, 10, -4 },
              { -18342, 10, -4 },
              { -2866, 10, -4 },
              { -17543, 10, -4 },
              { -10727, 10, -4 },
              { 6891, 10, -4 },
              { -6323, 10, -4 },
              { 6706, 10, -4 },
              { 15497, 10, -4 },
              { 9612, 10, -4 },
              { -2353, 10, -4 },
              { 14268, 10, -4 },
              { 6828, 10, -4 },
              { 29739, 10, -4 },
              { 33483, 10, -4 },
              { 24772, 10, -4 },
              { 19295, 10, -4 },
              { 6284, 10, -4 },
              { 22821, 10, -4 },
              { -23129, 10, -4 },
              { -2304, 10, -3 },
              { -41404, 10, -4 },
              { -796, 10, -3 },
              { 4527, 10, -4 },
              { -5843, 10, -4 },
              { 4901, 10, -4 },
              { 28567, 10, -4 },
              { 29325, 10, -4 },
              { 33647, 10, -4 },
              { 21431, 10, -4 },
              { 22351, 10, -4 },
              { 6348, 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 "011C1CBD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1452752, 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 { 66052, 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 {
                  "10074138 170 17761198217404077817",
                  "10169797 241 18339096916786127515",
                  "10305334 12 18266726056781526394",
                  "11093857 51 17823443585092444047",
                  "11399939 17 17386009510979559170",
                  "11443803 9 17487593416471694224",
                  "11763715 3 17618797851262445402",
                  "131258 43 17546742456317033774",
                  "14068700 675 14331739769157316054",
                  "14955137 171 17977097960142464243",
                  "15775530 1 17909018691083380518",
                  "15968369 26 17967535653675680179",
                  "16114785 44 17837752793147278048",
                  "23559900 14 17314798378450554027",
                  "3411729 13 18343861117194190857",
                  "376196 1 17915733378698268432",
                  "5109719 28 18339090397188952169",
                  "513532 50 18199751358147290902",
                  "59444896 2 17769895187287706190",
                  "6086070 43 17979634542447879965",
                  "6376802 137 17468757386197135322",
                  "6669772 16 18410288134083100906",
                  "9896288 288 17900819667725384906"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 774, 10, 0 },
                  { 1406, 10, -2 },
                  { 621, 10, -2 },
                  { 311, 10, -2 },
                  { 3282, 10, -2 },
                  { 282, 10, -2 },
                  { -369, 10, -2 },
                  { -1169, 10, -2 },
                  { 294, 10, -2 },
                  { -952, 10, -2 },
                  { 359, 10, -2 },
                  { -55, 10, -1 },
                  { 168, 10, -2 },
                  { 271, 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 { 1637786, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4332, 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,
              54,
              126,
              205,
              97,
              156,
              31,
              129,
              79,
              133,
              88,
              90,
              143,
              210,
              105,
              147,
              160,
              91,
              73,
              145,
              43,
              82,
              138,
              125,
              164,
              71,
              219,
              62,
              191,
              151,
              228,
              113,
              203,
              169,
              26,
              77,
              76,
              225,
              193,
              66,
              148,
              152,
              229,
              140,
              55,
              149,
              165,
              10,
              121,
              74,
              186,
              99,
              8,
              127,
              109,
              231,
              197,
              189,
              135,
              100,
              94,
              139,
              226,
              174,
              72,
              128,
              104,
              70,
              180,
              27,
              200,
              44,
              153,
              103,
              183,
              93,
              146,
              188,
              204,
              80,
              18,
              131,
              224,
              37,
              92,
              222,
              29,
              119,
              61,
              75,
              175,
              227,
              168,
              33,
              9,
              95,
              59,
              81,
              176,
              48,
              102,
              60,
              116,
              216,
              182,
              124,
              223,
              32,
              155,
              185,
              196,
              108,
              86,
              52,
              83,
              167,
              117,
              157,
              118,
              35,
              114,
              162,
              199,
              130,
              85,
              159,
              137,
              208,
              115,
              194,
              50,
              28,
              16,
              214,
              38,
              192,
              34,
              107,
              39,
              123,
              171,
              110,
              65,
              56,
              87,
              96,
              42,
              158,
              218,
              198,
              154,
              22,
              209,
              98,
              122,
              215,
              111,
              178,
              12,
              15,
              212,
              45,
              19,
              63,
              161,
              11,
              230,
              51,
              24,
              134,
              217,
              78,
              4,
              7,
              14,
              13,
              49,
              40,
              221,
              211,
              142,
              173,
              3,
              25,
              57,
              177,
              69,
              58,
              30,
              53,
              68,
              136,
              101,
              20,
              179,
              41,
              67,
              190,
              213,
              84,
              166,
              17,
              181,
              220,
              202,
              184,
              120,
              47,
              170,
              46,
              112,
              106,
              64,
              89,
              5,
              201,
              150,
              144,
              163,
              195,
              141,
              36,
              6,
              207,
              172,
              21,
              206,
              2,
              23,
              132,
              187
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 -0.18",
          "10 -0.48",
          "11 0.06",
          "12 0.3",
          "15 0.3",
          "17 0.34",
          "18 0.3",
          "19 0.06",
          "2 -0.56",
          "20 0.57",
          "21 0.57",
          "22 0.57",
          "23 0.12",
          "24 -0.14",
          "28 0.66",
          "29 -0.14",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 0.18",
          "34 0.08",
          "35 -0.15",
          "36 0.08",
          "37 -0.15",
          "38 -0.15",
          "39 0.28",
          "4 -0.57",
          "40 0.28",
          "5 -0.65",
          "6 -0.57",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.5",
          "7 -0.36",
          "70 0.15",
          "71 0.15",
          "8 -0.36",
          "9 -0.66"
        }
      },
      {
        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 { 11, 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 {
          "13",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "3 5 6 28 anion",
          "4 16 25 26 27 hydrophobe",
          "6 23 24 30 31 32 33 rings",
          "6 29 34 35 36 37 38 rings",
          "6 9 11 12 13 14 15 rings",
          "7 2 10 17 21 22 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}