PC-Compounds ::= {
  {
    id {
      id cid 474540
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        35,
        35,
        36,
        36,
        37,
        38,
        38,
        40,
        41,
        41
      },
      aid2 {
        15,
        22,
        23,
        24,
        14,
        51,
        20,
        56,
        21,
        57,
        25,
        58,
        27,
        62,
        34,
        64,
        37,
        65,
        39,
        66,
        40,
        67,
        42,
        68,
        14,
        16,
        17,
        43,
        15,
        44,
        26,
        45,
        20,
        25,
        22,
        27,
        19,
        20,
        24,
        21,
        46,
        47,
        23,
        48,
        29,
        30,
        49,
        28,
        28,
        32,
        33,
        31,
        50,
        34,
        52,
        35,
        36,
        34,
        53,
        37,
        54,
        38,
        55,
        40,
        59,
        41,
        60,
        39,
        39,
        61,
        42,
        42,
        63
      },
      order {
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 14,
        top 17,
        bottom 16,
        below 43,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 3,
        top 13,
        bottom 15,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 1,
        top 14,
        bottom 26,
        below 45,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 5,
        top 19,
        bottom 23,
        below 48,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 2,
        top 21,
        bottom 30,
        below 49,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { -43569, 10, -4 },
              { 35104, 10, -4 },
              { -2671, 10, -3 },
              { 251, 10, -3 },
              { 52844, 10, -4 },
              { -9734, 10, -4 },
              { -3489, 10, -4 },
              { -35247, 10, -4 },
              { -57097, 10, -4 },
              { -77966, 10, -4 },
              { 81944, 10, -4 },
              { 95973, 10, -4 },
              { -18138, 10, -4 },
              { -27571, 10, -4 },
              { -42093, 10, -4 },
              { -3761, 10, -4 },
              { -2285, 10, -3 },
              { 19217, 10, -4 },
              { 29567, 10, -4 },
              { 5981, 10, -4 },
              { 43661, 10, -4 },
              { -35052, 10, -4 },
              { 4431, 10, -3 },
              { 22491, 10, -4 },
              { -369, 10, -4 },
              { -5169, 10, -3 },
              { -15155, 10, -4 },
              { 12747, 10, -4 },
              { -39114, 10, -4 },
              { 58142, 10, -4 },
              { -19301, 10, -4 },
              { -50004, 10, -4 },
              { -62141, 10, -4 },
              { -31236, 10, -4 },
              { 63789, 10, -4 },
              { 6515, 10, -3 },
              { -58817, 10, -4 },
              { -70953, 10, -4 },
              { -69291, 10, -4 },
              { 76508, 10, -4 },
              { 77868, 10, -4 },
              { 83547, 10, -4 },
              { -19122, 10, -4 },
              { -24733, 10, -4 },
              { -45174, 10, -4 },
              { 28037, 10, -4 },
              { 28543, 10, -4 },
              { 46157, 10, -4 },
              { 41736, 10, -4 },
              { 15446, 10, -4 },
              { -29734, 10, -4 },
              { -48522, 10, -4 },
              { -13211, 10, -4 },
              { -41967, 10, -4 },
              { -6356, 10, -3 },
              { -547, 10, -3 },
              { 52025, 10, -4 },
              { -5545, 10, -4 },
              { 58302, 10, -4 },
              { 6086, 10, -3 },
              { -7907, 10, -3 },
              { -4527, 10, -4 },
              { 83243, 10, -4 },
              { -43732, 10, -4 },
              { -64074, 10, -4 },
              { -84546, 10, -4 },
              { 75662, 10, -4 },
              { 99299, 10, -4 }
            },
            y {
              { -10192, 10, -4 },
              { 6614, 10, -4 },
              { 13519, 10, -4 },
              { -6577, 10, -4 },
              { 4036, 10, -4 },
              { -1153, 10, -4 },
              { -32571, 10, -4 },
              { -55333, 10, -4 },
              { 36445, 10, -4 },
              { 41892, 10, -4 },
              { -11931, 10, -4 },
              { 12055, 10, -4 },
              { -7678, 10, -4 },
              { 4238, 10, -4 },
              { -614, 10, -4 },
              { -3915, 10, -4 },
              { -20414, 10, -4 },
              { -174, 10, -4 },
              { 162, 10, -4 },
              { -3574, 10, -4 },
              { 13, 10, -3 },
              { -20869, 10, -4 },
              { 10026, 10, -4 },
              { 3138, 10, -4 },
              { -83, 10, -3 },
              { 10779, 10, -4 },
              { -32154, 10, -4 },
              { 2673, 10, -4 },
              { -3251, 10, -3 },
              { 10535, 10, -4 },
              { -43835, 10, -4 },
              { 18492, 10, -4 },
              { 13484, 10, -4 },
              { -43983, 10, -4 },
              { -1035, 10, -4 },
              { 2257, 10, -3 },
              { 28963, 10, -4 },
              { 23956, 10, -4 },
              { 31696, 10, -4 },
              { -569, 10, -4 },
              { 23037, 10, -4 },
              { 11467, 10, -4 },
              { -9905, 10, -4 },
              { 9686, 10, -4 },
              { -537, 10, -3 },
              { 913, 10, -3 },
              { -8466, 10, -4 },
              { -1004, 10, -3 },
              { 20101, 10, -4 },
              { 5116, 10, -4 },
              { 9034, 10, -4 },
              { -32604, 10, -4 },
              { -52823, 10, -4 },
              { 16394, 10, -4 },
              { 7548, 10, -4 },
              { -1513, 10, -4 },
              { -2342, 10, -4 },
              { 1281, 10, -4 },
              { -10416, 10, -4 },
              { 31663, 10, -4 },
              { 25976, 10, -4 },
              { -27098, 10, -4 },
              { 3248, 10, -3 },
              { -53637, 10, -4 },
              { 43223, 10, -4 },
              { 42291, 10, -4 },
              { -19267, 10, -4 },
              { 21173, 10, -4 }
            },
            z {
              { -5292, 10, -4 },
              { -4573, 10, -4 },
              { 17218, 10, -4 },
              { 28623, 10, -4 },
              { 27789, 10, -4 },
              { -17265, 10, -4 },
              { 10263, 10, -4 },
              { -16735, 10, -4 },
              { -23078, 10, -4 },
              { -5542, 10, -4 },
              { -16519, 10, -4 },
              { -17251, 10, -4 },
              { 9243, 10, -4 },
              { 6388, 10, -4 },
              { 5276, 10, -4 },
              { 5779, 10, -4 },
              { 2468, 10, -4 },
              { 12661, 10, -4 },
              { 23493, 10, -4 },
              { 15759, 10, -4 },
              { 17634, 10, -4 },
              { -438, 10, -3 },
              { 5916, 10, -4 },
              { -533, 10, -4 },
              { -7374, 10, -4 },
              { 2343, 10, -4 },
              { 3183, 10, -4 },
              { -10539, 10, -4 },
              { -10972, 10, -4 },
              { -302, 10, -4 },
              { -3236, 10, -4 },
              { -9134, 10, -4 },
              { 11147, 10, -4 },
              { -10392, 10, -4 },
              { -5623, 10, -4 },
              { -658, 10, -4 },
              { -11823, 10, -4 },
              { 8459, 10, -4 },
              { -3026, 10, -4 },
              { -1133, 10, -3 },
              { -6364, 10, -4 },
              { -11701, 10, -4 },
              { 19932, 10, -4 },
              { -2638, 10, -4 },
              { 14705, 10, -4 },
              { 29637, 10, -4 },
              { 30191, 10, -4 },
              { 14367, 10, -4 },
              { 949, 10, -3 },
              { -20788, 10, -4 },
              { 25299, 10, -4 },
              { -16429, 10, -4 },
              { -2648, 10, -4 },
              { -16144, 10, -4 },
              { 20135, 10, -4 },
              { 30898, 10, -4 },
              { 35084, 10, -4 },
              { -25696, 10, -4 },
              { -5464, 10, -4 },
              { 3461, 10, -4 },
              { 15398, 10, -4 },
              { 1822, 10, -3 },
              { -6586, 10, -4 },
              { -21175, 10, -4 },
              { -2334, 10, -3 },
              { 161, 10, -3 },
              { -15373, 10, -4 },
              { -16614, 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 "00073DAC00000009"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1394111, 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 { 10158, 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 {
                  "10165383 225 18342743997350618257",
                  "10190206 1 18339348756815186623",
                  "10369192 42 18335423422973476533",
                  "10674148 151 18040439876621365544",
                  "10920273 25 18199762358260884233",
                  "10952577 141 18333737892210679916",
                  "11135926 11 16226037925890021554",
                  "11297750 10 17627786741382593299",
                  "11411753 3 17702089473233132296",
                  "11991303 11 18343012290313204767",
                  "12013929 112 18341059502149570316",
                  "12422481 6 17678444269988857331",
                  "13540713 4 17487324078666225176",
                  "13690498 29 18055633068994634703",
                  "13757389 114 18411134758258125621",
                  "13782708 43 17488747929783362046",
                  "13911987 19 18341604864523494681",
                  "14294032 229 18411698808166565747",
                  "14664723 55 18340211804096194697",
                  "15064981 113 17560518391744753836",
                  "15183329 4 17895746435434195754",
                  "15198563 99 18126267874566270343",
                  "15230672 131 18412545384401176150",
                  "15419008 91 17916855950638687312",
                  "15439362 3 18267587910098601663",
                  "15684973 49 18264488553954613694",
                  "1577012 14 18040994033753553784",
                  "15890870 6 18339643348574890053",
                  "16992828 155 17968643957302634909",
                  "19304152 47 18040721355666183915",
                  "20505436 4 18187363199608369107",
                  "20721686 146 17896037647012245725",
                  "21133410 127 17901387793146981541",
                  "21756936 100 17822015332741902147",
                  "21814621 53 18059571455868977224",
                  "23516275 100 17389371616618919677",
                  "23522609 53 17967533502113622116",
                  "23559900 14 18060702818721090690",
                  "23569943 247 12317809456857523724",
                  "23576562 1 18263078984717253893",
                  "24771750 20 18200028409930685999",
                  "25025965 108 15194457291858208870",
                  "25223398 141 17916588790281117102",
                  "25269216 80 18265902539436179794",
                  "397830 11 11819264565010184144",
                  "4093350 32 17822293436438239474",
                  "4107672 100 18411702131416224222",
                  "4144715 1 18126563650992317936",
                  "44426701 291 13829266447146384333",
                  "44802255 64 18409733946158635423",
                  "44880568 143 18266462186807722444",
                  "474113 269 16342863115163272252",
                  "5265222 85 18340207513360218226",
                  "6009941 240 18202288017740791566",
                  "6086070 43 17418371415692874386",
                  "6697151 62 16343979218028322826",
                  "6698420 124 17775012276059569147",
                  "9689198 14 18040723545540796752",
                  "9896288 288 18041849518741990291"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 79391, 10, -2 },
                  { 2398, 10, -2 },
                  { 499, 10, -2 },
                  { 199, 10, -2 },
                  { 3741, 10, -2 },
                  { 501, 10, -2 },
                  { -77, 10, -2 },
                  { -241, 10, -1 },
                  { 103, 10, -1 },
                  { -1337, 10, -2 },
                  { 281, 10, -2 },
                  { 134, 10, -2 },
                  { -11, 10, -2 },
                  { -35, 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 { 1786538, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 413, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              9,
              25,
              30,
              18,
              14,
              3,
              28,
              17,
              33,
              26,
              29,
              7,
              22,
              20,
              15,
              31,
              24,
              1,
              21,
              27,
              32,
              13,
              23,
              4,
              6,
              16,
              19,
              2,
              8,
              12,
              5,
              10,
              11
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "61",
          "1 -0.36",
          "10 -0.53",
          "11 -0.53",
          "12 -0.53",
          "13 0.29",
          "14 0.28",
          "15 0.42",
          "16 -0.14",
          "17 -0.14",
          "18 -0.14",
          "19 0.14",
          "2 -0.36",
          "20 0.08",
          "21 0.28",
          "22 0.08",
          "23 0.42",
          "24 0.08",
          "25 0.08",
          "26 -0.14",
          "27 0.08",
          "28 -0.15",
          "29 -0.15",
          "3 -0.68",
          "30 -0.14",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 0.08",
          "35 -0.15",
          "36 -0.15",
          "37 0.08",
          "38 -0.15",
          "39 0.08",
          "4 -0.53",
          "40 0.08",
          "41 -0.15",
          "42 0.08",
          "5 -0.68",
          "50 0.15",
          "51 0.4",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.45",
          "57 0.4",
          "58 0.45",
          "59 0.15",
          "6 -0.53",
          "60 0.15",
          "61 0.15",
          "62 0.45",
          "63 0.15",
          "64 0.45",
          "65 0.45",
          "66 0.45",
          "67 0.45",
          "68 0.45",
          "7 -0.53",
          "8 -0.53",
          "9 -0.53"
        }
      },
      {
        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 { 46, 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 {
          "20",
          "1 1 acceptor",
          "1 10 donor",
          "1 11 donor",
          "1 12 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 donor",
          "1 7 donor",
          "1 8 donor",
          "1 9 donor",
          "6 1 13 14 15 17 22 rings",
          "6 16 18 20 24 25 28 rings",
          "6 17 22 27 29 31 34 rings",
          "6 2 18 19 21 23 24 rings",
          "6 26 32 33 37 38 39 rings",
          "6 30 35 36 40 41 42 rings"
        }
      }
    },
    count {
      heavy-atom 42,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 986
    }
  }
}