PC-Compounds ::= {
  {
    id {
      id cid 49202031
    },
    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
      },
      element {
        s,
        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,
        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,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        2,
        3,
        5,
        12,
        13,
        8,
        32,
        9,
        13,
        33,
        16,
        26,
        9,
        14,
        15,
        11,
        13,
        28,
        29,
        16,
        30,
        31,
        19,
        20,
        17,
        34,
        18,
        35,
        21,
        18,
        36,
        37,
        22,
        38,
        23,
        39,
        25,
        40,
        24,
        41,
        24,
        42,
        43,
        27,
        44,
        27,
        45,
        46
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -19003, 10, -4 },
              { -14528, 10, -4 },
              { -28804, 10, -4 },
              { 12768, 10, -4 },
              { -5237, 10, -4 },
              { 6142, 10, -4 },
              { 36154, 10, -4 },
              { -6968, 10, -4 },
              { -1336, 10, -4 },
              { 19637, 10, -4 },
              { 34138, 10, -4 },
              { -2557, 10, -3 },
              { 12417, 10, -4 },
              { -1439, 10, -3 },
              { -3127, 10, -4 },
              { 35411, 10, -4 },
              { -16181, 10, -4 },
              { -10549, 10, -4 },
              { -34949, 10, -4 },
              { -21339, 10, -4 },
              { 35759, 10, -4 },
              { -40096, 10, -4 },
              { -26485, 10, -4 },
              { -35864, 10, -4 },
              { 36951, 10, -4 },
              { 37304, 10, -4 },
              { 37745, 10, -4 },
              { 19378, 10, -4 },
              { 142, 10, -2 },
              { 39251, 10, -4 },
              { 39461, 10, -4 },
              { 3723, 10, -4 },
              { 6907, 10, -4 },
              { -18695, 10, -4 },
              { 857, 10, -4 },
              { -21924, 10, -4 },
              { -1195, 10, -3 },
              { -38408, 10, -4 },
              { -13971, 10, -4 },
              { 35107, 10, -4 },
              { -47396, 10, -4 },
              { -23168, 10, -4 },
              { -39864, 10, -4 },
              { 37246, 10, -4 },
              { 37867, 10, -4 },
              { 38664, 10, -4 }
            },
            y {
              { 11553, 10, -4 },
              { 24969, 10, -4 },
              { 4992, 10, -4 },
              { -15471, 10, -4 },
              { 1425, 10, -4 },
              { -4443, 10, -4 },
              { -5688, 10, -4 },
              { -11345, 10, -4 },
              { -14095, 10, -4 },
              { 7183, 10, -4 },
              { 7253, 10, -4 },
              { 12162, 10, -4 },
              { -5574, 10, -4 },
              { -2113, 10, -3 },
              { -2663, 10, -3 },
              { 6632, 10, -4 },
              { -33667, 10, -4 },
              { -36416, 10, -4 },
              { 2692, 10, -4 },
              { 22085, 10, -4 },
              { 1842, 10, -3 },
              { 3147, 10, -4 },
              { 22541, 10, -4 },
              { 13071, 10, -4 },
              { 17505, 10, -4 },
              { -6181, 10, -4 },
              { 5007, 10, -4 },
              { 7877, 10, -4 },
              { 15889, 10, -4 },
              { 16186, 10, -4 },
              { -1347, 10, -4 },
              { 6113, 10, -4 },
              { 4552, 10, -4 },
              { -19271, 10, -4 },
              { -29572, 10, -4 },
              { -41301, 10, -4 },
              { -46183, 10, -4 },
              { -5115, 10, -4 },
              { 29498, 10, -4 },
              { 28122, 10, -4 },
              { -4228, 10, -4 },
              { 3025, 10, -3 },
              { 1342, 10, -3 },
              { 26514, 10, -4 },
              { -16161, 10, -4 },
              { 4054, 10, -4 }
            },
            z {
              { 19047, 10, -4 },
              { 2229, 10, -3 },
              { 27487, 10, -4 },
              { -28204, 10, -4 },
              { 16995, 10, -4 },
              { -8488, 10, -4 },
              { 415, 10, -4 },
              { 10775, 10, -4 },
              { -1686, 10, -4 },
              { -24997, 10, -4 },
              { -20122, 10, -4 },
              { 2621, 10, -4 },
              { -20945, 10, -4 },
              { 17387, 10, -4 },
              { -7535, 10, -4 },
              { -51, 10, -2 },
              { 11538, 10, -4 },
              { -923, 10, -4 },
              { -1495, 10, -4 },
              { -622, 10, -3 },
              { 2172, 10, -4 },
              { -14451, 10, -4 },
              { -19176, 10, -4 },
              { -23292, 10, -4 },
              { 15994, 10, -4 },
              { 13877, 10, -4 },
              { 22037, 10, -4 },
              { -35934, 10, -4 },
              { -21136, 10, -4 },
              { -23911, 10, -4 },
              { -24391, 10, -4 },
              { 1519, 10, -3 },
              { -382, 10, -3 },
              { 27185, 10, -4 },
              { -17135, 10, -4 },
              { 16704, 10, -4 },
              { -5464, 10, -4 },
              { 5216, 10, -4 },
              { -326, 10, -3 },
              { -2634, 10, -4 },
              { -17657, 10, -4 },
              { -2607, 10, -3 },
              { -33383, 10, -4 },
              { 22049, 10, -4 },
              { 18096, 10, -4 },
              { 32795, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02EEC36F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 674511, 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 { 45694, 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 17329210823347210733",
                  "11399939 17 11317164733002773801",
                  "11595378 159 17971772191988919122",
                  "121448 382 18271231764588992171",
                  "12156800 1 16670992770436222237",
                  "12160290 23 18266474271991241831",
                  "12422481 6 17604164627460372841",
                  "12596599 1 13542204774455804680",
                  "12788726 201 17605841549373756363",
                  "13149001 5 17912617371387872777",
                  "13583140 156 18269264824470986296",
                  "14251764 3 18411131407571984252",
                  "14415361 192 17398390213745950989",
                  "17349148 13 18272932696055012252",
                  "17492 54 16772078519119321612",
                  "17974551 9 15574722373784548612",
                  "18981168 100 17773619250350475494",
                  "20197701 30 18044347514216731231",
                  "20429585 67 16916779756009756895",
                  "20600515 1 17907307902778374243",
                  "21033648 29 18188481381295540784",
                  "22907989 373 17987246714232546904",
                  "23419403 2 17696464457919062689",
                  "23598288 3 17241058707082720467",
                  "238 59 16630526254472607980",
                  "3493558 16 18044909343316115995",
                  "35225 105 18337106860420190126",
                  "445580 2 16952523585953649410",
                  "469060 322 18116728485518060387",
                  "57527585 21 17273986911297740241",
                  "7097593 13 15068638092325638172",
                  "81228 2 17904519463759396107"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52695, 10, -2 },
                  { 737, 10, -2 },
                  { 338, 10, -2 },
                  { 304, 10, -2 },
                  { 437, 10, -2 },
                  { 224, 10, -2 },
                  { -5, 10, -1 },
                  { -395, 10, -2 },
                  { -142, 10, -2 },
                  { -274, 10, -2 },
                  { 108, 10, -2 },
                  { 51, 10, -2 },
                  { -48, 10, -2 },
                  { 6, 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 { 1117069, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2924, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              15,
              35,
              25,
              91,
              110,
              133,
              37,
              49,
              90,
              145,
              12,
              84,
              34,
              147,
              26,
              56,
              50,
              120,
              4,
              104,
              52,
              93,
              107,
              60,
              32,
              156,
              112,
              79,
              9,
              126,
              67,
              108,
              78,
              76,
              144,
              81,
              6,
              17,
              47,
              18,
              143,
              115,
              140,
              64,
              59,
              138,
              24,
              96,
              119,
              39,
              48,
              85,
              10,
              134,
              41,
              53,
              33,
              5,
              122,
              61,
              149,
              75,
              105,
              94,
              136,
              46,
              153,
              117,
              22,
              155,
              36,
              114,
              121,
              43,
              23,
              116,
              111,
              129,
              103,
              99,
              69,
              89,
              137,
              106,
              71,
              14,
              7,
              130,
              152,
              125,
              135,
              154,
              141,
              44,
              70,
              72,
              80,
              146,
              2,
              16,
              11,
              58,
              123,
              74,
              83,
              51,
              3,
              27,
              139,
              62,
              66,
              68,
              57,
              73,
              132,
              63,
              157,
              118,
              113,
              87,
              31,
              77,
              28,
              20,
              127,
              8,
              86,
              13,
              82,
              100,
              98,
              151,
              95,
              142,
              54,
              124,
              128,
              101,
              88,
              21,
              30,
              109,
              148,
              97,
              45,
              131,
              102,
              38,
              55,
              42,
              65,
              29,
              40,
              92,
              150,
              19
            }
          }
        }
      }
    },
    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 1.45",
          "10 0.06",
          "11 0.14",
          "12 -0.01",
          "13 0.57",
          "14 -0.15",
          "15 -0.15",
          "16 0.17",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.65",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.16",
          "27 -0.15",
          "3 -0.65",
          "32 0.42",
          "33 0.37",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.76",
          "6 -0.55",
          "7 -0.62",
          "8 0.2",
          "9 0.12"
        }
      },
      {
        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 { 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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "1 7 acceptor",
          "6 12 19 20 22 23 24 rings",
          "6 7 16 21 25 26 27 rings",
          "6 8 9 14 15 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}