PC-Compounds ::= {
  {
    id {
      id cid 71679
    },
    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
      },
      element {
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17
      },
      aid2 {
        8,
        9,
        12,
        10,
        11,
        13,
        12,
        13,
        13,
        18,
        12,
        18,
        7,
        18,
        39,
        40,
        41,
        14,
        19,
        20,
        15,
        21,
        22,
        16,
        23,
        24,
        17,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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
      }
    },
    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
        },
        conformers {
          {
            x {
              { -24806, 10, -4 },
              { 21583, 10, -4 },
              { -1653, 10, -4 },
              { 12985, 10, -4 },
              { -10752, 10, -4 },
              { 38, 10, -2 },
              { 16161, 10, -4 },
              { -36467, 10, -4 },
              { -26978, 10, -4 },
              { 34995, 10, -4 },
              { 19741, 10, -4 },
              { -11926, 10, -4 },
              { 1043, 10, -3 },
              { -40428, 10, -4 },
              { -24936, 10, -4 },
              { 40141, 10, -4 },
              { 16191, 10, -4 },
              { 192, 10, -3 },
              { -34674, 10, -4 },
              { -4496, 10, -3 },
              { -20408, 10, -4 },
              { -37191, 10, -4 },
              { 41819, 10, -4 },
              { 35458, 10, -4 },
              { 28958, 10, -4 },
              { 12085, 10, -4 },
              { -42581, 10, -4 },
              { -32503, 10, -4 },
              { -49406, 10, -4 },
              { -26957, 10, -4 },
              { -14689, 10, -4 },
              { -31683, 10, -4 },
              { 40087, 10, -4 },
              { 34047, 10, -4 },
              { 50419, 10, -4 },
              { 23953, 10, -4 },
              { 6727, 10, -4 },
              { 15226, 10, -4 },
              { -4464, 10, -4 },
              { 16208, 10, -4 },
              { 17496, 10, -4 }
            },
            y {
              { 4394, 10, -4 },
              { 10674, 10, -4 },
              { 7849, 10, -4 },
              { -11137, 10, -4 },
              { -14352, 10, -4 },
              { -32711, 10, -4 },
              { -38373, 10, -4 },
              { -4325, 10, -4 },
              { 188, 10, -2 },
              { 5266, 10, -4 },
              { 25045, 10, -4 },
              { -9, 10, -2 },
              { 2044, 10, -4 },
              { -9192, 10, -4 },
              { 24286, 10, -4 },
              { 1144, 10, -4 },
              { 30206, 10, -4 },
              { -1872, 10, -3 },
              { -12855, 10, -4 },
              { 1055, 10, -4 },
              { 2398, 10, -3 },
              { 21152, 10, -4 },
              { 12781, 10, -4 },
              { -3212, 10, -4 },
              { 29993, 10, -4 },
              { 28059, 10, -4 },
              { -758, 10, -4 },
              { -15146, 10, -4 },
              { -15422, 10, -4 },
              { 35041, 10, -4 },
              { 22724, 10, -4 },
              { 19431, 10, -4 },
              { 963, 10, -3 },
              { -6798, 10, -4 },
              { -254, 10, -3 },
              { 27589, 10, -4 },
              { 26046, 10, -4 },
              { 41108, 10, -4 },
              { -38484, 10, -4 },
              { -47656, 10, -4 },
              { -39809, 10, -4 }
            },
            z {
              { 1371, 10, -4 },
              { -1372, 10, -4 },
              { 17, 10, -4 },
              { -1019, 10, -4 },
              { 385, 10, -4 },
              { -645, 10, -4 },
              { 1374, 10, -4 },
              { 1994, 10, -4 },
              { 1758, 10, -4 },
              { -2231, 10, -4 },
              { -1287, 10, -4 },
              { 564, 10, -4 },
              { -76, 10, -3 },
              { -11842, 10, -4 },
              { 15777, 10, -4 },
              { 11457, 10, -4 },
              { -15128, 10, -4 },
              { -414, 10, -4 },
              { 8652, 10, -4 },
              { 6388, 10, -4 },
              { -5338, 10, -4 },
              { -1489, 10, -4 },
              { -6398, 10, -4 },
              { -9177, 10, -4 },
              { 2024, 10, -4 },
              { 5968, 10, -4 },
              { -1849, 10, -3 },
              { -16479, 10, -4 },
              { -11235, 10, -4 },
              { 15963, 10, -4 },
              { 19292, 10, -4 },
              { 22907, 10, -4 },
              { 18381, 10, -4 },
              { 15881, 10, -4 },
              { 10681, 10, -4 },
              { -22399, 10, -4 },
              { -1872, 10, -3 },
              { -14966, 10, -4 },
              { 359, 10, -4 },
              { -283, 10, -3 },
              { 11376, 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 "000117FF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 505234, 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 { 32109, 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 {
                  "10967382 1 18122066403231206896",
                  "12403260 363 18339070583686929577",
                  "12553582 1 17473265375328638619",
                  "13140716 1 18195529422453995843",
                  "13380535 76 18335980943144093859",
                  "13583140 156 17168699872681333329",
                  "14178342 30 18340769221841081961",
                  "15442244 35 17908988708048243971",
                  "15490181 8 18337971063442650371",
                  "16945 1 18409740572660111803",
                  "192875 21 18338226167436662837",
                  "193761 8 17544755625893060468",
                  "19591789 44 17978512258565812339",
                  "200 152 18270668857822698869",
                  "20510252 161 18127135388079554992",
                  "20645476 183 17899423266045084582",
                  "21501502 16 18197778804496336331",
                  "21524375 3 18272653497142099087",
                  "2334 1 17834397100232538839",
                  "23402539 116 18200865275079358637",
                  "23419403 2 16471445329773037400",
                  "23557571 272 17275113833601704769",
                  "23558518 356 18341909471576246215",
                  "23598291 2 18056478340349309151",
                  "2748010 2 18048598114384311188",
                  "305870 269 18340491049651666424",
                  "3060560 45 18335977644756514214",
                  "352729 6 18266464402045353018",
                  "43471831 8 18410853231119672410",
                  "474 4 18408892823673277649",
                  "58051976 378 18342172284835926335",
                  "6992083 37 18261388988068761200",
                  "7364860 26 18197216949279800371",
                  "7832392 63 18124885555651216617",
                  "81228 2 17478043225533691739"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 33556, 10, -2 },
                  { 629, 10, -2 },
                  { 381, 10, -2 },
                  { 105, 10, -2 },
                  { 132, 10, -2 },
                  { 198, 10, -2 },
                  { 2, 10, -2 },
                  { -137, 10, -2 },
                  { 26, 10, -2 },
                  { -126, 10, -2 },
                  { -19, 10, -2 },
                  { 14, 10, -2 },
                  { -73, 10, -2 },
                  { -145, 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 { 661139, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1901, 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,
              15,
              14,
              8,
              6,
              13,
              5,
              9,
              11,
              7,
              4,
              3,
              12,
              10,
              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 {
          "17",
          "1 -0.84",
          "10 0.37",
          "11 0.37",
          "12 0.72",
          "13 0.72",
          "18 0.72",
          "2 -0.84",
          "3 -0.62",
          "39 0.4",
          "4 -0.62",
          "40 0.36",
          "41 0.36",
          "5 -0.62",
          "6 -0.51",
          "7 -0.71",
          "8 0.37",
          "9 0.37"
        }
      },
      {
        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 { 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 {
          "6",
          "1 6 donor",
          "1 7 donor",
          "4 1 3 5 12 cation",
          "4 2 3 4 13 cation",
          "4 4 5 6 18 cation",
          "6 3 4 5 12 13 18 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 3
    }
  }
}