PC-Compounds ::= {
  {
    id {
      id cid 60183616
    },
    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
      },
      element {
        s,
        f,
        f,
        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,
        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,
        1,
        1,
        2,
        3,
        4,
        4,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        30,
        30,
        30
      },
      aid2 {
        5,
        6,
        9,
        23,
        19,
        21,
        11,
        15,
        29,
        30,
        10,
        12,
        16,
        17,
        44,
        11,
        13,
        31,
        12,
        32,
        33,
        34,
        14,
        35,
        36,
        15,
        37,
        38,
        17,
        39,
        18,
        40,
        41,
        42,
        43,
        19,
        20,
        22,
        21,
        45,
        24,
        24,
        46,
        25,
        26,
        47,
        27,
        48,
        28,
        49,
        29,
        50,
        29,
        51,
        52,
        53,
        54
      },
      order {
        double,
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 8,
        top 13,
        bottom 11,
        below 31,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 4,
        top 12,
        bottom 10,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 4,
        top 17,
        bottom 14,
        below 39,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { -38121, 10, -4 },
              { 58831, 10, -4 },
              { 49427, 10, -4 },
              { 3883, 10, -4 },
              { -32588, 10, -4 },
              { -48125, 10, -4 },
              { -61674, 10, -4 },
              { 30119, 10, -4 },
              { -25428, 10, -4 },
              { 17982, 10, -4 },
              { 10208, 10, -4 },
              { 24078, 10, -4 },
              { 13786, 10, -4 },
              { 8749, 10, -4 },
              { -1699, 10, -4 },
              { 41243, 10, -4 },
              { -14684, 10, -4 },
              { 47923, 10, -4 },
              { 5648, 10, -3 },
              { 4554, 10, -3 },
              { 51715, 10, -4 },
              { 62656, 10, -4 },
              { -4514, 10, -3 },
              { 60273, 10, -4 },
              { -40446, 10, -4 },
              { -55389, 10, -4 },
              { -46002, 10, -4 },
              { -60946, 10, -4 },
              { -56251, 10, -4 },
              { -564, 10, -2 },
              { 18129, 10, -4 },
              { 3193, 10, -4 },
              { 26214, 10, -4 },
              { 26048, 10, -4 },
              { 21933, 10, -4 },
              { 5706, 10, -4 },
              { 4672, 10, -4 },
              { 1731, 10, -3 },
              { -3917, 10, -4 },
              { 48826, 10, -4 },
              { 38521, 10, -4 },
              { -17674, 10, -4 },
              { -13495, 10, -4 },
              { -27335, 10, -4 },
              { 38889, 10, -4 },
              { 69317, 10, -4 },
              { 65079, 10, -4 },
              { -3246, 10, -3 },
              { -59151, 10, -4 },
              { -41881, 10, -4 },
              { -68918, 10, -4 },
              { -61862, 10, -4 },
              { -45835, 10, -4 },
              { -58154, 10, -4 }
            },
            y {
              { -20782, 10, -4 },
              { -12863, 10, -4 },
              { 38282, 10, -4 },
              { -25559, 10, -4 },
              { -21651, 10, -4 },
              { -30323, 10, -4 },
              { 33126, 10, -4 },
              { -14907, 10, -4 },
              { -20444, 10, -4 },
              { -6881, 10, -4 },
              { -20185, 10, -4 },
              { -26169, 10, -4 },
              { 2273, 10, -4 },
              { -5636, 10, -4 },
              { -1619, 10, -3 },
              { -9555, 10, -4 },
              { -10419, 10, -4 },
              { 1986, 10, -4 },
              { -355, 10, -4 },
              { 15038, 10, -4 },
              { 25749, 10, -4 },
              { 10356, 10, -4 },
              { -4677, 10, -4 },
              { 23407, 10, -4 },
              { 5957, 10, -4 },
              { -2607, 10, -4 },
              { 18659, 10, -4 },
              { 10097, 10, -4 },
              { 2073, 10, -3 },
              { 43541, 10, -4 },
              { -1275, 10, -4 },
              { -20427, 10, -4 },
              { -26668, 10, -4 },
              { -36008, 10, -4 },
              { 8915, 10, -4 },
              { 8813, 10, -4 },
              { 1258, 10, -4 },
              { -10711, 10, -4 },
              { -21885, 10, -4 },
              { -17416, 10, -4 },
              { -6675, 10, -4 },
              { -1648, 10, -4 },
              { -7459, 10, -4 },
              { -23818, 10, -4 },
              { 17014, 10, -4 },
              { 8531, 10, -4 },
              { 31749, 10, -4 },
              { 4566, 10, -4 },
              { -10726, 10, -4 },
              { 26466, 10, -4 },
              { 11654, 10, -4 },
              { 52698, 10, -4 },
              { 45426, 10, -4 },
              { 41568, 10, -4 }
            },
            z {
              { 3157, 10, -4 },
              { -9872, 10, -4 },
              { 7082, 10, -4 },
              { -3235, 10, -4 },
              { 16536, 10, -4 },
              { -1232, 10, -4 },
              { -3323, 10, -4 },
              { 4343, 10, -4 },
              { -8176, 10, -4 },
              { 7203, 10, -4 },
              { 8618, 10, -4 },
              { 11821, 10, -4 },
              { -4175, 10, -4 },
              { -16237, 10, -4 },
              { -12467, 10, -4 },
              { 12092, 10, -4 },
              { -6952, 10, -4 },
              { 5101, 10, -4 },
              { -5663, 10, -4 },
              { 9406, 10, -4 },
              { 2947, 10, -4 },
              { -12122, 10, -4 },
              { 12, 10, -2 },
              { -7816, 10, -4 },
              { 8912, 10, -4 },
              { -8032, 10, -4 },
              { 7392, 10, -4 },
              { -9551, 10, -4 },
              { -184, 10, -3 },
              { 4882, 10, -4 },
              { 16676, 10, -4 },
              { 17027, 10, -4 },
              { 2258, 10, -3 },
              { 745, 10, -3 },
              { -723, 10, -3 },
              { -666, 10, -4 },
              { -23718, 10, -4 },
              { -20866, 10, -4 },
              { -21579, 10, -4 },
              { 13346, 10, -4 },
              { 22351, 10, -4 },
              { -12795, 10, -4 },
              { 3508, 10, -4 },
              { -17695, 10, -4 },
              { 17768, 10, -4 },
              { -20502, 10, -4 },
              { -12842, 10, -4 },
              { 16145, 10, -4 },
              { -14189, 10, -4 },
              { 13694, 10, -4 },
              { -16769, 10, -4 },
              { 2389, 10, -4 },
              { 2697, 10, -4 },
              { 15512, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0396544000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 688766, 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 { 51306, 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 {
                  "10674148 151 18408609189324965004",
                  "11101153 10 18195804296519282831",
                  "11991303 11 16988276598780247815",
                  "12107183 9 18048024173958486579",
                  "12422481 6 17240477001017732566",
                  "12596602 18 18336263543344116443",
                  "12633257 1 16081372994009764891",
                  "13782708 43 12103843475319069149",
                  "14251764 30 8934414343200823745",
                  "14347329 18 18201716228470349377",
                  "14790565 3 18338797922320454114",
                  "14951699 99 18259990348890050085",
                  "15001296 14 18336822091220303736",
                  "15183329 4 14692577636794692814",
                  "15575132 122 18343022241583585115",
                  "19958102 18 13614513061207887109",
                  "20058555 10 18409446998950770205",
                  "20511986 3 18040985238224916623",
                  "20567600 247 9439394735753045053",
                  "20691028 202 18267297643540354129",
                  "21223535 225 18200307849134810220",
                  "22122407 14 18409449180598530097",
                  "23569914 2 17199342110649652696",
                  "2747138 104 17971202670830981155",
                  "2838139 119 18342454833432894637",
                  "393628 194 18196088842662646941",
                  "4144715 1 18335995249775232306",
                  "5104073 3 17822283591703862274",
                  "6328613 192 18335702723709888981",
                  "7970288 3 9006182757064591825"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 57325, 10, -2 },
                  { 1918, 10, -2 },
                  { 43, 10, -1 },
                  { 13, 10, -1 },
                  { 74, 10, -2 },
                  { 329, 10, -2 },
                  { 6, 10, -2 },
                  { 1613, 10, -2 },
                  { 166, 10, -2 },
                  { 353, 10, -2 },
                  { -88, 10, -2 },
                  { -5, 10, -1 },
                  { -3, 10, -1 },
                  { -54, 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 { 1212601, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3245, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              79,
              44,
              66,
              33,
              35,
              34,
              45,
              27,
              30,
              89,
              88,
              13,
              48,
              78,
              60,
              65,
              21,
              37,
              86,
              84,
              20,
              15,
              68,
              40,
              49,
              59,
              38,
              26,
              80,
              92,
              82,
              87,
              74,
              32,
              64,
              91,
              46,
              6,
              96,
              19,
              23,
              39,
              4,
              54,
              81,
              77,
              55,
              22,
              69,
              42,
              17,
              62,
              2,
              83,
              28,
              41,
              53,
              25,
              14,
              47,
              56,
              29,
              61,
              71,
              24,
              12,
              58,
              93,
              3,
              31,
              95,
              57,
              7,
              85,
              75,
              9,
              90,
              70,
              8,
              11,
              73,
              72,
              94,
              76,
              10,
              36,
              52,
              16,
              5,
              67,
              18,
              50,
              51,
              43,
              63
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 1.45",
          "10 0.21",
          "11 0.26",
          "12 0.21",
          "15 0.28",
          "16 0.41",
          "17 0.36",
          "18 -0.14",
          "19 0.19",
          "2 -0.19",
          "20 -0.15",
          "21 0.19",
          "22 -0.15",
          "23 -0.01",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.08",
          "3 -0.19",
          "30 0.28",
          "4 -0.54",
          "44 0.42",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.65",
          "50 0.15",
          "51 0.15",
          "6 -0.65",
          "7 -0.36",
          "8 -0.69",
          "9 -0.91"
        }
      },
      {
        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 { 82, 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 {
          "10",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 cation",
          "1 9 donor",
          "4 8 10 11 12 rings",
          "6 18 19 20 21 22 24 rings",
          "6 23 25 26 27 28 29 rings",
          "6 4 10 11 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}