PC-Compounds ::= {
  {
    id {
      id cid 3151537
    },
    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,
        o,
        o,
        n,
        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,
        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,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        28,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32
      },
      aid2 {
        13,
        19,
        16,
        17,
        29,
        30,
        29,
        8,
        14,
        35,
        9,
        15,
        36,
        16,
        37,
        17,
        38,
        11,
        12,
        13,
        33,
        14,
        16,
        15,
        17,
        18,
        21,
        22,
        20,
        34,
        20,
        23,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        24,
        25,
        27,
        46,
        28,
        47,
        27,
        28,
        29,
        48,
        49,
        31,
        32,
        50,
        51,
        52,
        53,
        54,
        55,
        56
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        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,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56
        },
        conformers {
          {
            x {
              { 4536, 10, -4 },
              { 18068, 10, -4 },
              { 42951, 10, -4 },
              { -62231, 10, -4 },
              { -6772, 10, -3 },
              { 25416, 10, -4 },
              { 6249, 10, -3 },
              { 20831, 10, -4 },
              { 61097, 10, -4 },
              { 27644, 10, -4 },
              { 26169, 10, -4 },
              { 41524, 10, -4 },
              { 17046, 10, -4 },
              { 28267, 10, -4 },
              { 50951, 10, -4 },
              { 21179, 10, -4 },
              { 48198, 10, -4 },
              { 18204, 10, -4 },
              { -3086, 10, -4 },
              { 485, 10, -3 },
              { 32795, 10, -4 },
              { 50183, 10, -4 },
              { -17259, 10, -4 },
              { -26045, 10, -4 },
              { -22378, 10, -4 },
              { -44869, 10, -4 },
              { -39817, 10, -4 },
              { -3615, 10, -3 },
              { -59228, 10, -4 },
              { -74214, 10, -4 },
              { -73387, 10, -4 },
              { -76019, 10, -4 },
              { 25171, 10, -4 },
              { 27115, 10, -4 },
              { 23695, 10, -4 },
              { 71495, 10, -4 },
              { 18092, 10, -4 },
              { 68622, 10, -4 },
              { 1586, 10, -4 },
              { 42199, 10, -4 },
              { 34452, 10, -4 },
              { 25308, 10, -4 },
              { 52255, 10, -4 },
              { 40346, 10, -4 },
              { 57573, 10, -4 },
              { -22424, 10, -4 },
              { -15911, 10, -4 },
              { -46475, 10, -4 },
              { -39801, 10, -4 },
              { -82752, 10, -4 },
              { -81964, 10, -4 },
              { -7326, 10, -3 },
              { -64226, 10, -4 },
              { -85207, 10, -4 },
              { -76419, 10, -4 },
              { -67525, 10, -4 }
            },
            y {
              { -4806, 10, -4 },
              { 5832, 10, -4 },
              { -7874, 10, -4 },
              { 7005, 10, -4 },
              { -15038, 10, -4 },
              { 35612, 10, -4 },
              { -10959, 10, -4 },
              { 28779, 10, -4 },
              { -12007, 10, -4 },
              { 911, 10, -4 },
              { 14157, 10, -4 },
              { -4158, 10, -4 },
              { -9265, 10, -4 },
              { 26884, 10, -4 },
              { -6035, 10, -4 },
              { 15264, 10, -4 },
              { -8157, 10, -4 },
              { -21719, 10, -4 },
              { -15207, 10, -4 },
              { -25848, 10, -4 },
              { 31992, 10, -4 },
              { -3266, 10, -4 },
              { -12927, 10, -4 },
              { -22957, 10, -4 },
              { -664, 10, -4 },
              { -8493, 10, -4 },
              { -20745, 10, -4 },
              { 1547, 10, -4 },
              { -6192, 10, -4 },
              { 11916, 10, -4 },
              { 9835, 10, -4 },
              { 26584, 10, -4 },
              { 2848, 10, -4 },
              { -27583, 10, -4 },
              { 45469, 10, -4 },
              { -10575, 10, -4 },
              { 33519, 10, -4 },
              { -1538, 10, -3 },
              { -35445, 10, -4 },
              { 37494, 10, -4 },
              { 23925, 10, -4 },
              { 38756, 10, -4 },
              { -1238, 10, -3 },
              { 374, 10, -4 },
              { 4303, 10, -4 },
              { -32608, 10, -4 },
              { 7399, 10, -4 },
              { -28663, 10, -4 },
              { 11148, 10, -4 },
              { 6348, 10, -4 },
              { 14402, 10, -4 },
              { -755, 10, -4 },
              { 14272, 10, -4 },
              { 3066, 10, -3 },
              { 27813, 10, -4 },
              { 3254, 10, -3 }
            },
            z {
              { -29, 10, -2 },
              { 22106, 10, -4 },
              { 18153, 10, -4 },
              { 2814, 10, -4 },
              { -907, 10, -4 },
              { 7307, 10, -4 },
              { -9569, 10, -4 },
              { 1807, 10, -3 },
              { 3865, 10, -4 },
              { -6201, 10, -4 },
              { 955, 10, -4 },
              { -5647, 10, -4 },
              { -1848, 10, -4 },
              { -285, 10, -3 },
              { -15053, 10, -4 },
              { 15032, 10, -4 },
              { 715, 10, -3 },
              { 2776, 10, -4 },
              { 1389, 10, -4 },
              { 4994, 10, -4 },
              { -1606, 10, -3 },
              { -29642, 10, -4 },
              { 1237, 10, -4 },
              { 5446, 10, -4 },
              { -3114, 10, -4 },
              { 953, 10, -4 },
              { 5303, 10, -4 },
              { -3255, 10, -4 },
              { 806, 10, -4 },
              { -3289, 10, -4 },
              { -18335, 10, -4 },
              { 314, 10, -4 },
              { -16733, 10, -4 },
              { 445, 10, -3 },
              { 594, 10, -3 },
              { -14125, 10, -4 },
              { 2657, 10, -3 },
              { 9716, 10, -4 },
              { 8745, 10, -4 },
              { -14992, 10, -4 },
              { -23253, 10, -4 },
              { -20309, 10, -4 },
              { -35346, 10, -4 },
              { -32717, 10, -4 },
              { -32467, 10, -4 },
              { 89, 10, -2 },
              { -6491, 10, -4 },
              { 8643, 10, -4 },
              { -6811, 10, -4 },
              { 765, 10, -4 },
              { -23381, 10, -4 },
              { -21075, 10, -4 },
              { -22396, 10, -4 },
              { -4008, 10, -4 },
              { 11191, 10, -4 },
              { -3209, 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 "003016B100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 882306, 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 { 69212, 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 {
                  "10 15 17240489070946601781",
                  "10763959 59 18411138026438035421",
                  "11089746 13 18343297072678418639",
                  "11421498 54 14851874830034855068",
                  "11456790 92 18187363173489983547",
                  "11720765 8 18130517387864588844",
                  "12166972 35 17988927781849200874",
                  "12596602 18 15285365011668434821",
                  "12664476 115 18335422353658299889",
                  "12741549 16 17203040787347243034",
                  "13150687 139 10950906668651648194",
                  "13782708 43 18198632214477868555",
                  "13944108 23 18264492780476265541",
                  "15064981 194 18343031004318922457",
                  "15183329 4 18411144610221979915",
                  "15198563 99 18128557985346116100",
                  "15238133 3 18333730226115607722",
                  "15297060 5 14418141724771971176",
                  "15439362 3 18046068422541665444",
                  "18335252 114 18341043026385795743",
                  "21033648 29 18261105339495317697",
                  "21223535 225 18200304400228663837",
                  "21279426 13 18341896316318317433",
                  "21623969 137 8574712408107632377",
                  "221357 26 18272374156795724636",
                  "22224240 67 11169920515316754846",
                  "23559900 14 18341891892322927435",
                  "23576562 1 18270120265375093550",
                  "24893992 56 18408603652758647139",
                  "249057 3 17917711314069702759",
                  "2747138 104 17825399728918513547",
                  "2838139 119 18342451539994747517",
                  "3004659 81 18410575101890635504",
                  "340366 18 17775009041664767590",
                  "3411729 13 18196367251206112544",
                  "350125 39 18334856099978073397",
                  "4144715 1 18189060957257191435",
                  "4340502 62 12757153502172239578",
                  "504579 68 18201143409499850447",
                  "5104073 3 18040714822688780067",
                  "54076057 255 17822019717719200420",
                  "57724786 102 18042401494425728540",
                  "6081469 158 17704076167045169430",
                  "6086070 43 18341610430157220315",
                  "633830 44 18338227301318565703",
                  "6371009 1 18342453708462953233"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60927, 10, -2 },
                  { 1895, 10, -2 },
                  { 33, 10, -1 },
                  { 165, 10, -2 },
                  { 3232, 10, -2 },
                  { 246, 10, -2 },
                  { 42, 10, -2 },
                  { 446, 10, -2 },
                  { 591, 10, -2 },
                  { -5, 10, -1 },
                  { -6, 10, -1 },
                  { -252, 10, -2 },
                  { 65, 10, -2 },
                  { 87, 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 { 1338442, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3335, 10, -1 }
              }
            }
          }
        },
        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 {
              1,
              78,
              87,
              88,
              55,
              110,
              9,
              117,
              75,
              79,
              82,
              103,
              118,
              51,
              16,
              28,
              129,
              91,
              43,
              63,
              20,
              124,
              71,
              15,
              130,
              80,
              68,
              89,
              134,
              95,
              101,
              122,
              65,
              121,
              7,
              34,
              66,
              17,
              38,
              125,
              4,
              45,
              67,
              48,
              72,
              104,
              52,
              133,
              109,
              97,
              99,
              83,
              61,
              94,
              64,
              119,
              77,
              21,
              49,
              98,
              131,
              60,
              30,
              107,
              41,
              113,
              135,
              116,
              10,
              47,
              96,
              74,
              128,
              32,
              23,
              14,
              123,
              112,
              115,
              62,
              58,
              46,
              126,
              85,
              81,
              127,
              37,
              92,
              44,
              39,
              25,
              102,
              132,
              6,
              33,
              86,
              56,
              105,
              69,
              93,
              24,
              27,
              40,
              42,
              19,
              5,
              73,
              54,
              90,
              36,
              108,
              59,
              76,
              57,
              12,
              35,
              18,
              84,
              111,
              22,
              50,
              70,
              120,
              31,
              26,
              3,
              29,
              114,
              106,
              11,
              13,
              100,
              8,
              53,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "40",
          "1 -0.28",
          "10 0.46",
          "11 -0.12",
          "12 -0.12",
          "13 -0.04",
          "14 -0.04",
          "15 -0.04",
          "16 0.62",
          "17 0.62",
          "18 -0.15",
          "19 0.09",
          "2 -0.57",
          "20 -0.15",
          "21 0.14",
          "22 0.14",
          "23 0.05",
          "24 -0.15",
          "25 -0.15",
          "26 0.09",
          "27 -0.15",
          "28 -0.15",
          "29 0.63",
          "3 -0.57",
          "30 0.28",
          "34 0.15",
          "35 0.4",
          "36 0.4",
          "37 0.37",
          "38 0.37",
          "39 0.15",
          "4 -0.43",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "6 -0.52",
          "7 -0.52",
          "8 -0.41",
          "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 { 7, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "1 8 donor",
          "1 9 donor",
          "3 30 31 32 hydrophobe",
          "5 1 13 18 19 20 rings",
          "5 6 8 11 14 16 rings",
          "5 7 9 12 15 17 rings",
          "6 23 24 25 26 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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 15
    }
  }
}