PC-Compounds ::= {
  {
    id {
      id cid 5389026
    },
    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
      },
      element {
        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,
        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,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        10,
        15,
        21,
        30,
        27,
        31,
        9,
        11,
        16,
        15,
        44,
        45,
        22,
        8,
        9,
        10,
        13,
        14,
        32,
        33,
        34,
        12,
        12,
        35,
        36,
        17,
        15,
        22,
        18,
        19,
        37,
        38,
        39,
        20,
        40,
        21,
        41,
        23,
        42,
        25,
        26,
        24,
        24,
        43,
        46,
        27,
        47,
        28,
        48,
        29,
        29,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 7,
        top 13,
        bottom 14,
        below 32,
        parity any,
        type tetrahedral
      },
      planar {
        left 12,
        ltop 10,
        lbottom 11,
        right 17,
        rtop 20,
        rbottom 40,
        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
        },
        conformers {
          {
            x {
              { -9946, 10, -4 },
              { 36529, 10, -4 },
              { -46006, 10, -4 },
              { 8644, 10, -4 },
              { -13395, 10, -4 },
              { 17802, 10, -4 },
              { 10109, 10, -4 },
              { 17526, 10, -4 },
              { 17567, 10, -4 },
              { -274, 10, -3 },
              { -1217, 10, -4 },
              { -9824, 10, -4 },
              { 8318, 10, -4 },
              { 29505, 10, -4 },
              { -4539, 10, -4 },
              { 16361, 10, -4 },
              { -23022, 10, -4 },
              { 27477, 10, -4 },
              { 42344, 10, -4 },
              { -32288, 10, -4 },
              { 38432, 10, -4 },
              { 13559, 10, -4 },
              { 53298, 10, -4 },
              { 51342, 10, -4 },
              { -34718, 10, -4 },
              { -38471, 10, -4 },
              { -4352, 10, -3 },
              { -47273, 10, -4 },
              { -49797, 10, -4 },
              { 2307, 10, -3 },
              { -55127, 10, -4 },
              { 21168, 10, -4 },
              { 23304, 10, -4 },
              { 24714, 10, -4 },
              { 3789, 10, -4 },
              { -7593, 10, -4 },
              { 21965, 10, -4 },
              { 23455, 10, -4 },
              { 9752, 10, -4 },
              { -27699, 10, -4 },
              { 17266, 10, -4 },
              { 44014, 10, -4 },
              { 63349, 10, -4 },
              { -10628, 10, -4 },
              { -22808, 10, -4 },
              { 59914, 10, -4 },
              { -29862, 10, -4 },
              { -36588, 10, -4 },
              { -52149, 10, -4 },
              { -56734, 10, -4 },
              { 18406, 10, -4 },
              { 17158, 10, -4 },
              { 23426, 10, -4 },
              { -65163, 10, -4 },
              { -51346, 10, -4 },
              { -55924, 10, -4 }
            },
            y {
              { 302, 10, -4 },
              { 17424, 10, -4 },
              { 19355, 10, -4 },
              { -37255, 10, -4 },
              { 20968, 10, -4 },
              { 29986, 10, -4 },
              { -12709, 10, -4 },
              { -1152, 10, -4 },
              { -25784, 10, -4 },
              { -11359, 10, -4 },
              { -33959, 10, -4 },
              { -22172, 10, -4 },
              { 10557, 10, -4 },
              { 3229, 10, -4 },
              { 1082, 10, -3 },
              { -49128, 10, -4 },
              { -22029, 10, -4 },
              { 8379, 10, -4 },
              { 2026, 10, -4 },
              { -11211, 10, -4 },
              { 12379, 10, -4 },
              { 21291, 10, -4 },
              { 6026, 10, -4 },
              { 11201, 10, -4 },
              { -986, 10, -4 },
              { -11397, 10, -4 },
              { 9276, 10, -4 },
              { -1137, 10, -4 },
              { 92, 10, -2 },
              { 18352, 10, -4 },
              { 29507, 10, -4 },
              { -4918, 10, -4 },
              { -27855, 10, -4 },
              { -24591, 10, -4 },
              { -31599, 10, -4 },
              { -42712, 10, -4 },
              { -47752, 10, -4 },
              { -51671, 10, -4 },
              { -57783, 10, -4 },
              { -30416, 10, -4 },
              { 9095, 10, -4 },
              { -1992, 10, -4 },
              { 5108, 10, -4 },
              { 29168, 10, -4 },
              { 20193, 10, -4 },
              { 14297, 10, -4 },
              { -866, 10, -4 },
              { -1939, 10, -3 },
              { -1201, 10, -4 },
              { 16849, 10, -4 },
              { 8476, 10, -4 },
              { 25241, 10, -4 },
              { 22573, 10, -4 },
              { 25456, 10, -4 },
              { 34992, 10, -4 },
              { 36701, 10, -4 }
            },
            z {
              { -4511, 10, -4 },
              { 28434, 10, -4 },
              { 17466, 10, -4 },
              { -2096, 10, -4 },
              { -14277, 10, -4 },
              { -30379, 10, -4 },
              { -6396, 10, -4 },
              { -1284, 10, -3 },
              { -4564, 10, -4 },
              { -2594, 10, -4 },
              { 8305, 10, -4 },
              { 4178, 10, -4 },
              { -16083, 10, -4 },
              { -4471, 10, -4 },
              { -11888, 10, -4 },
              { 1521, 10, -4 },
              { 6657, 10, -4 },
              { 8284, 10, -4 },
              { -9671, 10, -4 },
              { 3041, 10, -4 },
              { 15937, 10, -4 },
              { -2398, 10, -3 },
              { -2018, 10, -4 },
              { 10786, 10, -4 },
              { 12099, 10, -4 },
              { -9378, 10, -4 },
              { 8662, 10, -4 },
              { -12814, 10, -4 },
              { -3796, 10, -4 },
              { 33082, 10, -4 },
              { 13305, 10, -4 },
              { -22521, 10, -4 },
              { -13681, 10, -4 },
              { 3685, 10, -4 },
              { 17799, 10, -4 },
              { 10101, 10, -4 },
              { 10839, 10, -4 },
              { -6432, 10, -4 },
              { 2725, 10, -4 },
              { 11765, 10, -4 },
              { 11858, 10, -4 },
              { -19625, 10, -4 },
              { -6027, 10, -4 },
              { -19517, 10, -4 },
              { -10654, 10, -4 },
              { 16701, 10, -4 },
              { 21828, 10, -4 },
              { -16499, 10, -4 },
              { -2252, 10, -3 },
              { -7114, 10, -4 },
              { 33916, 10, -4 },
              { 26952, 10, -4 },
              { 43179, 10, -4 },
              { 11618, 10, -4 },
              { 4611, 10, -4 },
              { 21521, 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 "00523AE200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1046056, 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 { 55844, 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 {
                  "10165383 225 18411983564213245708",
                  "11331351 85 17193757420424984303",
                  "11578080 2 18195513802133161249",
                  "11582403 64 17632290215680179143",
                  "11725454 13 17489022781139299554",
                  "12160290 23 17551533453179459439",
                  "12422481 6 17969209054169250610",
                  "12633257 1 17749110027939159767",
                  "13140716 1 18042980958654730693",
                  "13583140 156 17274828011827667839",
                  "13726171 33 17390550519977500924",
                  "13965767 371 18334850576397079418",
                  "14178342 30 18336274530376946075",
                  "14251764 38 17988076828463797121",
                  "14739800 52 17916856924999644833",
                  "14790565 3 18116735064906928676",
                  "15420108 30 18411695474148954254",
                  "15475509 84 17551519842422271864",
                  "15775530 1 17757813560147740534",
                  "1601671 61 18113902684498998982",
                  "17349148 13 18261949777632261167",
                  "17980427 26 17844502514488398910",
                  "20511986 3 18200020752034983013",
                  "20739085 24 18115317665469232190",
                  "21033648 29 18270391832094315138",
                  "21475661 188 17774999111420823792",
                  "22182313 1 17751636555288643231",
                  "23559900 14 18336275574085687054",
                  "328310 1195 16630527340551234440",
                  "350125 39 18263928748523524822",
                  "392239 28 18272364239869654456",
                  "469060 322 18193579937552547163",
                  "474 4 18261685817732682455",
                  "484985 159 13341425000596536960",
                  "5171179 24 17904465325512007374",
                  "5385378 56 18337397037154039131",
                  "550186 83 17167865249172539262",
                  "5951187 136 16771001896037203585",
                  "6328613 192 18264495156084018060",
                  "6669772 16 13828129598914177658",
                  "7064713 232 18409452517740860180",
                  "7288768 16 17555702711514847728",
                  "77296 10 16988277698486871862",
                  "79837 15 18263087780615298787",
                  "9981440 41 18340201985843031315"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60541, 10, -2 },
                  { 1051, 10, -2 },
                  { 426, 10, -2 },
                  { 241, 10, -2 },
                  { 555, 10, -2 },
                  { 483, 10, -2 },
                  { 58, 10, -2 },
                  { -755, 10, -2 },
                  { 364, 10, -2 },
                  { -33, 10, -2 },
                  { 41, 10, -2 },
                  { -172, 10, -2 },
                  { -277, 10, -2 },
                  { -25, 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 { 1319512, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3253, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              26,
              19,
              17,
              10,
              27,
              4,
              16,
              11,
              24,
              22,
              7,
              21,
              8,
              5,
              23,
              3,
              20,
              13,
              25,
              15,
              18,
              6,
              12,
              9,
              2,
              14
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "42",
          "1 -0.15",
          "10 0.08",
          "11 0.41",
          "12 -0.14",
          "13 -0.07",
          "14 -0.14",
          "15 0.18",
          "16 0.27",
          "17 -0.18",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 0.03",
          "21 0.08",
          "22 0.49",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.08",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 0.28",
          "31 0.28",
          "4 -0.81",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.4",
          "45 0.4",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.9",
          "50 0.15",
          "6 -0.56",
          "7 -0.28",
          "8 0.42",
          "9 0.41"
        }
      },
      {
        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 { 5, 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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 cation",
          "1 5 donor",
          "1 6 acceptor",
          "6 1 7 8 10 13 15 rings",
          "6 14 18 19 21 23 24 rings",
          "6 20 25 26 27 28 29 rings",
          "6 4 7 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}