PC-Compounds ::= {
  {
    id {
      id cid 24891889
    },
    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
      },
      element {
        s,
        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,
        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,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        28,
        29,
        30,
        30,
        30
      },
      aid2 {
        14,
        21,
        13,
        22,
        29,
        13,
        14,
        15,
        9,
        12,
        31,
        10,
        14,
        22,
        23,
        43,
        10,
        13,
        11,
        12,
        16,
        17,
        20,
        32,
        33,
        18,
        34,
        19,
        35,
        19,
        36,
        37,
        38,
        39,
        40,
        22,
        41,
        42,
        24,
        25,
        27,
        44,
        28,
        45,
        27,
        28,
        29,
        46,
        47,
        30,
        48,
        49,
        50
      },
      order {
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        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
      }
    },
    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
        },
        conformers {
          {
            x {
              { -18214, 10, -4 },
              { -16371, 10, -4 },
              { 1232, 10, -3 },
              { 65226, 10, -4 },
              { -17577, 10, -4 },
              { -23277, 10, -4 },
              { -22628, 10, -4 },
              { 11321, 10, -4 },
              { -21563, 10, -4 },
              { -23611, 10, -4 },
              { -26681, 10, -4 },
              { -26414, 10, -4 },
              { -18275, 10, -4 },
              { -19649, 10, -4 },
              { -14669, 10, -4 },
              { -29654, 10, -4 },
              { -29004, 10, -4 },
              { -32259, 10, -4 },
              { -31936, 10, -4 },
              { -26804, 10, -4 },
              { -4881, 10, -4 },
              { 7284, 10, -4 },
              { 22242, 10, -4 },
              { 24895, 10, -4 },
              { 30339, 10, -4 },
              { 43746, 10, -4 },
              { 35648, 10, -4 },
              { 41092, 10, -4 },
              { 5496, 10, -3 },
              { 54395, 10, -4 },
              { -22396, 10, -4 },
              { -6922, 10, -4 },
              { -10395, 10, -4 },
              { -29938, 10, -4 },
              { -28753, 10, -4 },
              { -34562, 10, -4 },
              { -33993, 10, -4 },
              { -34995, 10, -4 },
              { -30498, 10, -4 },
              { -24325, 10, -4 },
              { -224, 10, -3 },
              { -8135, 10, -4 },
              { 5958, 10, -4 },
              { 1867, 10, -3 },
              { 28918, 10, -4 },
              { 37559, 10, -4 },
              { 47276, 10, -4 },
              { 58315, 10, -4 },
              { 44158, 10, -4 },
              { 6047, 10, -3 }
            },
            y {
              { -32664, 10, -4 },
              { -9956, 10, -4 },
              { -32852, 10, -4 },
              { 7565, 10, -4 },
              { -20312, 10, -4 },
              { 15364, 10, -4 },
              { -7329, 10, -4 },
              { -1071, 10, -3 },
              { 28, 10, -2 },
              { 3616, 10, -4 },
              { 16937, 10, -4 },
              { 24195, 10, -4 },
              { -9364, 10, -4 },
              { -18526, 10, -4 },
              { -33704, 10, -4 },
              { 23694, 10, -4 },
              { 37938, 10, -4 },
              { 37438, 10, -4 },
              { 44427, 10, -4 },
              { -39811, 10, -4 },
              { -26827, 10, -4 },
              { -23973, 10, -4 },
              { -4537, 10, -4 },
              { 8995, 10, -4 },
              { -11985, 10, -4 },
              { 7632, 10, -4 },
              { 15079, 10, -4 },
              { -59, 10, -2 },
              { 13978, 10, -4 },
              { 28792, 10, -4 },
              { 17861, 10, -4 },
              { -32492, 10, -4 },
              { -40598, 10, -4 },
              { 1838, 10, -3 },
              { 434, 10, -2 },
              { 42715, 10, -4 },
              { 55101, 10, -4 },
              { -41087, 10, -4 },
              { -33558, 10, -4 },
              { -49639, 10, -4 },
              { -34685, 10, -4 },
              { -18111, 10, -4 },
              { -4537, 10, -4 },
              { 14904, 10, -4 },
              { -22483, 10, -4 },
              { 25601, 10, -4 },
              { -11842, 10, -4 },
              { 34712, 10, -4 },
              { 31834, 10, -4 },
              { 30541, 10, -4 }
            },
            z {
              { 1463, 10, -3 },
              { -30843, 10, -4 },
              { 9881, 10, -4 },
              { -11589, 10, -4 },
              { -9748, 10, -4 },
              { -17038, 10, -4 },
              { 10195, 10, -4 },
              { 17664, 10, -4 },
              { -11904, 10, -4 },
              { 1593, 10, -4 },
              { 5096, 10, -4 },
              { -6877, 10, -4 },
              { -18729, 10, -4 },
              { 4199, 10, -4 },
              { -14935, 10, -4 },
              { 17089, 10, -4 },
              { -7387, 10, -4 },
              { 16695, 10, -4 },
              { 4643, 10, -4 },
              { -21636, 10, -4 },
              { 2526, 10, -3 },
              { 16716, 10, -4 },
              { 11103, 10, -4 },
              { 13204, 10, -4 },
              { 2528, 10, -4 },
              { -1845, 10, -4 },
              { 6731, 10, -4 },
              { -3946, 10, -4 },
              { -8587, 10, -4 },
              { -12163, 10, -4 },
              { -26794, 10, -4 },
              { -2262, 10, -3 },
              { -7661, 10, -4 },
              { 26559, 10, -4 },
              { -16756, 10, -4 },
              { 25914, 10, -4 },
              { 4581, 10, -4 },
              { -14482, 10, -4 },
              { -29826, 10, -4 },
              { -25766, 10, -4 },
              { 32408, 10, -4 },
              { 31011, 10, -4 },
              { 23719, 10, -4 },
              { 19875, 10, -4 },
              { 391, 10, -4 },
              { 8647, 10, -4 },
              { -10627, 10, -4 },
              { -3859, 10, -4 },
              { -14508, 10, -4 },
              { -21094, 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 "017BD1F100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 783339, 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 { 50952, 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 {
                  "10937287 8 18261954025022640024",
                  "11477941 20 17980768456679047860",
                  "11607047 403 17984735288769039091",
                  "12156800 1 17541999403392076195",
                  "12788726 201 18338219566393435475",
                  "13965767 371 15967877783698013283",
                  "14279260 333 18340213982440484262",
                  "14713325 29 18115885146940413338",
                  "15119646 57 18059592303277027792",
                  "151778 21 17974009448906307080",
                  "15475509 8 17701801406152087511",
                  "15664445 248 17191741337359437535",
                  "16991981 162 18272646861560149109",
                  "16994733 274 15431967312353421023",
                  "19311894 1 18413107247700926356",
                  "21860390 5 17114934497349747081",
                  "22907989 373 18270947021137005399",
                  "3459 110 8430314594346891038",
                  "3610482 184 17969807300965972044",
                  "437795 83 17904776819091829996",
                  "469060 322 15575281024401425066",
                  "474 4 17407661923578139657",
                  "4756261 7 18119559710827363649",
                  "5048184 11 18336262328105910928",
                  "5252454 2 18336261224309871904",
                  "6201320 77 11989387910104024885",
                  "7288768 16 17749680618475981240"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5837, 10, -1 },
                  { 966, 10, -2 },
                  { 591, 10, -2 },
                  { 241, 10, -2 },
                  { 1975, 10, -2 },
                  { 106, 10, -2 },
                  { -46, 10, -2 },
                  { 905, 10, -2 },
                  { -314, 10, -2 },
                  { -711, 10, -2 },
                  { 31, 10, -2 },
                  { -144, 10, -2 },
                  { -158, 10, -2 },
                  { -269, 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 { 1265142, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3224, 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,
              27,
              139,
              183,
              12,
              212,
              152,
              176,
              216,
              142,
              195,
              35,
              162,
              89,
              118,
              17,
              157,
              201,
              194,
              170,
              101,
              217,
              159,
              222,
              11,
              108,
              127,
              129,
              197,
              102,
              64,
              219,
              167,
              190,
              79,
              68,
              111,
              189,
              116,
              80,
              138,
              177,
              49,
              150,
              44,
              132,
              23,
              45,
              73,
              72,
              199,
              155,
              14,
              203,
              140,
              38,
              105,
              153,
              134,
              2,
              233,
              39,
              66,
              165,
              161,
              172,
              147,
              21,
              125,
              19,
              174,
              146,
              207,
              43,
              182,
              13,
              128,
              28,
              122,
              63,
              104,
              227,
              53,
              231,
              69,
              224,
              218,
              99,
              193,
              75,
              206,
              171,
              186,
              209,
              61,
              74,
              198,
              3,
              192,
              67,
              120,
              93,
              232,
              15,
              144,
              228,
              121,
              185,
              204,
              112,
              96,
              184,
              95,
              223,
              5,
              88,
              148,
              57,
              117,
              168,
              24,
              107,
              213,
              191,
              114,
              229,
              106,
              47,
              81,
              42,
              225,
              76,
              151,
              84,
              85,
              62,
              135,
              141,
              180,
              178,
              169,
              22,
              51,
              92,
              214,
              4,
              10,
              221,
              110,
              30,
              7,
              208,
              40,
              32,
              137,
              60,
              97,
              226,
              90,
              48,
              54,
              18,
              196,
              25,
              124,
              34,
              56,
              86,
              136,
              8,
              78,
              70,
              211,
              181,
              103,
              188,
              33,
              9,
              71,
              83,
              175,
              215,
              220,
              91,
              126,
              115,
              41,
              87,
              123,
              156,
              119,
              200,
              58,
              109,
              65,
              160,
              59,
              98,
              163,
              154,
              166,
              82,
              205,
              37,
              6,
              158,
              143,
              26,
              36,
              52,
              210,
              230,
              100,
              130,
              149,
              164,
              46,
              173,
              77,
              187,
              113,
              202,
              50,
              20,
              145,
              94,
              29,
              31,
              133,
              55,
              179,
              16,
              131
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.37",
          "10 0.12",
          "12 -0.15",
          "13 0.71",
          "14 0.65",
          "15 0.3",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "21 0.29",
          "22 0.57",
          "23 0.12",
          "24 -0.15",
          "25 -0.15",
          "26 0.09",
          "27 -0.15",
          "28 -0.15",
          "29 0.42",
          "3 -0.57",
          "30 0.06",
          "31 0.27",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.57",
          "43 0.37",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.42",
          "6 0.03",
          "7 -0.57",
          "8 -0.55",
          "9 -0.24"
        }
      },
      {
        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 {
          "10",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 cation",
          "1 6 donor",
          "1 8 donor",
          "5 6 9 10 11 12 rings",
          "6 11 12 16 17 18 19 rings",
          "6 23 24 25 26 27 28 rings",
          "6 5 7 9 10 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 18
    }
  }
}