PC-Compounds ::= {
  {
    id {
      id cid 21157463
    },
    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
      },
      element {
        s,
        s,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        14,
        15,
        15,
        15,
        17,
        18,
        18,
        18
      },
      aid2 {
        13,
        17,
        16,
        12,
        5,
        8,
        16,
        12,
        28,
        16,
        36,
        37,
        8,
        9,
        19,
        20,
        21,
        22,
        10,
        23,
        24,
        25,
        26,
        27,
        12,
        14,
        17,
        14,
        15,
        29,
        18,
        30,
        31,
        32,
        33,
        34,
        35
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 41759, 10, -4 },
              { -39468, 10, -4 },
              { 276, 10, -4 },
              { -18848, 10, -4 },
              { -5253, 10, -4 },
              { -13678, 10, -4 },
              { -31127, 10, -4 },
              { -26472, 10, -4 },
              { -39485, 10, -4 },
              { -44483, 10, -4 },
              { 17642, 10, -4 },
              { 3662, 10, -4 },
              { 3663, 10, -3 },
              { 23376, 10, -4 },
              { 46255, 10, -4 },
              { -23374, 10, -4 },
              { 2623, 10, -3 },
              { 46361, 10, -4 },
              { -37001, 10, -4 },
              { -22413, 10, -4 },
              { -35184, 10, -4 },
              { -20457, 10, -4 },
              { -4808, 10, -3 },
              { -33486, 10, -4 },
              { -36121, 10, -4 },
              { -50408, 10, -4 },
              { -50804, 10, -4 },
              { -2742, 10, -4 },
              { 18373, 10, -4 },
              { 56413, 10, -4 },
              { 437, 10, -2 },
              { 24389, 10, -4 },
              { 49316, 10, -4 },
              { 53453, 10, -4 },
              { 36454, 10, -4 },
              { -16123, 10, -4 },
              { -3833, 10, -4 }
            },
            y {
              { 158, 10, -4 },
              { 21676, 10, -4 },
              { 17985, 10, -4 },
              { 6788, 10, -4 },
              { 3446, 10, -4 },
              { 2462, 10, -3 },
              { -14553, 10, -4 },
              { -2429, 10, -4 },
              { -24262, 10, -4 },
              { -3593, 10, -3 },
              { 5244, 10, -4 },
              { 9603, 10, -4 },
              { -3072, 10, -4 },
              { 147, 10, -4 },
              { -8674, 10, -4 },
              { 17369, 10, -4 },
              { 588, 10, -3 },
              { -23995, 10, -4 },
              { -11255, 10, -4 },
              { -19851, 10, -4 },
              { 2797, 10, -4 },
              { -5634, 10, -4 },
              { -18999, 10, -4 },
              { -28077, 10, -4 },
              { -41576, 10, -4 },
              { -42757, 10, -4 },
              { -32436, 10, -4 },
              { -3668, 10, -4 },
              { -1119, 10, -4 },
              { -5032, 10, -4 },
              { -5174, 10, -4 },
              { 9343, 10, -4 },
              { -27967, 10, -4 },
              { -27692, 10, -4 },
              { -27993, 10, -4 },
              { 3244, 10, -3 },
              { 22317, 10, -4 }
            },
            z {
              { 12383, 10, -4 },
              { -10754, 10, -4 },
              { 15821, 10, -4 },
              { -624, 10, -4 },
              { -1214, 10, -4 },
              { -15213, 10, -4 },
              { -661, 10, -4 },
              { 7336, 10, -4 },
              { 7712, 10, -4 },
              { -662, 10, -4 },
              { 6234, 10, -4 },
              { 747, 10, -3 },
              { -3631, 10, -4 },
              { -5562, 10, -4 },
              { -13363, 10, -4 },
              { -8641, 10, -4 },
              { 1678, 10, -3 },
              { -13412, 10, -4 },
              { -9316, 10, -4 },
              { -4715, 10, -4 },
              { 11434, 10, -4 },
              { 15937, 10, -4 },
              { 1202, 10, -3 },
              { 16054, 10, -4 },
              { -4908, 10, -4 },
              { 551, 10, -3 },
              { -8888, 10, -4 },
              { -7998, 10, -4 },
              { -15082, 10, -4 },
              { -11392, 10, -4 },
              { -23444, 10, -4 },
              { 26857, 10, -4 },
              { -3644, 10, -4 },
              { -20885, 10, -4 },
              { -15827, 10, -4 },
              { -21195, 10, -4 },
              { -14462, 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 "0142D65700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 214256, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35528, 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 {
                  "11543360 7 18187378614419735996",
                  "11796584 16 18266177224138173722",
                  "12549972 3 17774990246449614833",
                  "12553582 1 17895196674913585595",
                  "12616971 3 15792010035256248792",
                  "12623949 98 17842292633255524727",
                  "12714826 92 18410292523323458105",
                  "13103583 49 17130735866425935163",
                  "13296908 3 18131346402003299656",
                  "13965767 371 12390419039173901963",
                  "14178000 29 18119250807988740759",
                  "14251751 18 18336826391015135018",
                  "14252887 29 17988643059956400658",
                  "15342816 4 17896589768487475962",
                  "15842332 3 16878490242266007512",
                  "16752209 62 18040708190837333667",
                  "17539 30 18261657265064191117",
                  "1813 80 18190465055048847487",
                  "193927 3 18192720153397806235",
                  "20645477 70 17274527725490306108",
                  "20693207 138 18342747325190571606",
                  "20871999 31 18259988175451715420",
                  "21065201 7 18408878516962966106",
                  "21713013 43 18410581669222581214",
                  "22620623 9 18261110768697924689",
                  "22849339 104 18333731291362533687",
                  "22943178 12 18271796934813821288",
                  "23402539 116 16950563255684875056",
                  "23526113 38 17988059128702811312",
                  "23557571 272 18335692879772018720",
                  "23559900 14 18341609262252870744",
                  "3057174 1 17394418353313568149",
                  "316301 35 18343866632587216402",
                  "44062 13 18335703784614725486",
                  "4921388 177 18335981982778984509",
                  "5352402 22 17775014534516494770",
                  "57003041 14 18341053012142690713",
                  "57096353 35 16732707155496549938",
                  "58051976 100 18334854991765708853",
                  "59755656 520 18197786492825854713",
                  "6049 1 18343015610011895856",
                  "621550 34 17911509106194903577",
                  "633830 44 15285923481686162432",
                  "7615 1 16515949394479209016"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 35732, 10, -2 },
                  { 1057, 10, -2 },
                  { 32, 10, -1 },
                  { 155, 10, -2 },
                  { 301, 10, -2 },
                  { 217, 10, -2 },
                  { -8, 10, -2 },
                  { 729, 10, -2 },
                  { 229, 10, -2 },
                  { -548, 10, -2 },
                  { 88, 10, -2 },
                  { 123, 10, -2 },
                  { -37, 10, -2 },
                  { 282, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 690341, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2204, 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,
              96,
              159,
              136,
              99,
              213,
              47,
              176,
              186,
              196,
              194,
              116,
              26,
              140,
              163,
              89,
              200,
              41,
              212,
              135,
              185,
              131,
              187,
              197,
              122,
              145,
              184,
              120,
              133,
              174,
              211,
              165,
              113,
              199,
              155,
              164,
              62,
              124,
              141,
              87,
              103,
              198,
              53,
              48,
              119,
              90,
              203,
              126,
              109,
              189,
              166,
              88,
              162,
              115,
              183,
              123,
              93,
              157,
              151,
              114,
              59,
              121,
              209,
              182,
              112,
              177,
              106,
              6,
              158,
              154,
              173,
              66,
              71,
              94,
              107,
              55,
              132,
              130,
              40,
              72,
              201,
              117,
              98,
              180,
              144,
              91,
              67,
              190,
              92,
              51,
              137,
              78,
              128,
              195,
              156,
              82,
              56,
              73,
              108,
              204,
              192,
              188,
              44,
              148,
              43,
              127,
              27,
              60,
              146,
              134,
              153,
              191,
              172,
              97,
              105,
              175,
              86,
              14,
              22,
              143,
              111,
              149,
              79,
              125,
              167,
              85,
              104,
              138,
              150,
              142,
              19,
              28,
              208,
              64,
              171,
              207,
              68,
              179,
              13,
              49,
              46,
              202,
              81,
              29,
              33,
              129,
              169,
              37,
              5,
              83,
              147,
              15,
              210,
              110,
              76,
              63,
              170,
              193,
              38,
              34,
              101,
              21,
              75,
              214,
              100,
              139,
              205,
              54,
              118,
              152,
              4,
              36,
              24,
              206,
              17,
              45,
              84,
              70,
              58,
              31,
              9,
              102,
              39,
              69,
              2,
              181,
              32,
              10,
              178,
              57,
              80,
              160,
              35,
              42,
              18,
              161,
              50,
              30,
              23,
              52,
              74,
              77,
              20,
              168,
              8,
              95,
              3,
              7,
              16,
              65,
              61,
              12,
              11,
              25
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.08",
          "11 -0.09",
          "12 0.72",
          "13 -0.14",
          "14 -0.15",
          "15 0.18",
          "16 0.5",
          "17 -0.11",
          "2 -0.38",
          "28 0.37",
          "29 0.15",
          "3 -0.57",
          "32 0.15",
          "36 0.37",
          "37 0.37",
          "4 -0.36",
          "5 -0.43",
          "6 -0.8",
          "8 0.3"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 8, 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 {
          "7",
          "1 10 hydrophobe",
          "1 18 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 donor",
          "1 6 donor",
          "5 1 11 13 14 17 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}