PC-Compounds ::= {
  {
    id {
      id cid 104746
    },
    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
      },
      element {
        cl,
        cl,
        s,
        s,
        p,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        8,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21
      },
      aid2 {
        19,
        20,
        13,
        18,
        8,
        9,
        10,
        21,
        6,
        7,
        11,
        12,
        15,
        40,
        13,
        25,
        16,
        17,
        14,
        22,
        15,
        23,
        24,
        26,
        27,
        19,
        28,
        29,
        20,
        30,
        31,
        21,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 11,
        below 12,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 3,
        top 11,
        bottom 14,
        below 22,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 7405, 10, -4 },
              { -5372, 10, -3 },
              { 17197, 10, -4 },
              { 42335, 10, -4 },
              { -20172, 10, -4 },
              { -27605, 10, -4 },
              { -28521, 10, -4 },
              { 43837, 10, -4 },
              { 34626, 10, -4 },
              { 55278, 10, -4 },
              { -5254, 10, -4 },
              { -176, 10, -2 },
              { 1763, 10, -4 },
              { -7279, 10, -4 },
              { -2025, 10, -3 },
              { -5987, 10, -4 },
              { -29175, 10, -4 },
              { 27297, 10, -4 },
              { -6804, 10, -4 },
              { -39501, 10, -4 },
              { 32128, 10, -4 },
              { 4209, 10, -4 },
              { -9841, 10, -4 },
              { -206, 10, -3 },
              { 1289, 10, -4 },
              { -18209, 10, -4 },
              { -26565, 10, -4 },
              { 3248, 10, -4 },
              { -5168, 10, -4 },
              { -33624, 10, -4 },
              { -26279, 10, -4 },
              { 21915, 10, -4 },
              { 35921, 10, -4 },
              { -6911, 10, -4 },
              { -1558, 10, -3 },
              { -35505, 10, -4 },
              { -43433, 10, -4 },
              { 23822, 10, -4 },
              { 38104, 10, -4 },
              { 49373, 10, -4 }
            },
            y {
              { 32074, 10, -4 },
              { 16921, 10, -4 },
              { -26063, 10, -4 },
              { 664, 10, -3 },
              { -513, 10, -3 },
              { -1702, 10, -3 },
              { -1193, 10, -4 },
              { 8248, 10, -4 },
              { 17819, 10, -4 },
              { 3155, 10, -4 },
              { -11546, 10, -4 },
              { 7149, 10, -4 },
              { -18684, 10, -4 },
              { -29611, 10, -4 },
              { -2378, 10, -3 },
              { 15691, 10, -4 },
              { 15382, 10, -4 },
              { -11089, 10, -4 },
              { 21805, 10, -4 },
              { 7013, 10, -4 },
              { -7779, 10, -4 },
              { -11786, 10, -4 },
              { -36923, 10, -4 },
              { -34976, 10, -4 },
              { -5557, 10, -4 },
              { -16832, 10, -4 },
              { -31817, 10, -4 },
              { 9914, 10, -4 },
              { 2351, 10, -3 },
              { 19807, 10, -4 },
              { 23659, 10, -4 },
              { -2718, 10, -4 },
              { -13038, 10, -4 },
              { 1443, 10, -3 },
              { 28231, 10, -4 },
              { 2907, 10, -4 },
              { -1112, 10, -4 },
              { -5576, 10, -4 },
              { -15924, 10, -4 },
              { 1405, 10, -4 }
            },
            z {
              { -16916, 10, -4 },
              { 1733, 10, -3 },
              { -7759, 10, -4 },
              { 5988, 10, -4 },
              { -8428, 10, -4 },
              { -84, 10, -4 },
              { -2037, 10, -3 },
              { 22148, 10, -4 },
              { 875, 10, -4 },
              { 424, 10, -4 },
              { -12182, 10, -4 },
              { 2449, 10, -4 },
              { -1485, 10, -4 },
              { 4424, 10, -4 },
              { 10072, 10, -4 },
              { 56, 10, -4 },
              { 5887, 10, -4 },
              { -793, 10, -3 },
              { -13846, 10, -4 },
              { 13278, 10, -4 },
              { 6068, 10, -4 },
              { 6619, 10, -4 },
              { -3363, 10, -4 },
              { 12441, 10, -4 },
              { -17157, 10, -4 },
              { 18283, 10, -4 },
              { 13979, 10, -4 },
              { 1057, 10, -4 },
              { 7717, 10, -4 },
              { -3105, 10, -4 },
              { 12489, 10, -4 },
              { -12465, 10, -4 },
              { -14403, 10, -4 },
              { -21884, 10, -4 },
              { -14982, 10, -4 },
              { 226, 10, -2 },
              { 7165, 10, -4 },
              { 12834, 10, -4 },
              { 10306, 10, -4 },
              { 26596, 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 "0001992A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 142792, 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 { 25425, 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 {
                  "10493431 412 18340775866450647561",
                  "12403259 226 17615701634781391487",
                  "12553582 1 18333170574649837428",
                  "12633257 1 18040719207385969978",
                  "13140716 1 18264215870749109900",
                  "13544592 271 18338222860248528750",
                  "13583140 156 16588296198513390380",
                  "14142880 1 18341324552722746079",
                  "14178342 30 18338806700991234943",
                  "14787075 74 18202002089067572433",
                  "14840074 17 18114190773741845436",
                  "15163728 17 15265678165826103289",
                  "15295992 7 18270689653733157842",
                  "15840311 113 17843699759785251553",
                  "20691752 17 18335700494664196830",
                  "21421861 104 17611782241295982731",
                  "23227448 37 18343587313398459243",
                  "23557571 272 18340210816211369190",
                  "474 4 18341892969895222022",
                  "5282940 2 17465106337978830260",
                  "7064713 232 18342176695730506984",
                  "90316 7 18041544902232937964"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 40815, 10, -2 },
                  { 904, 10, -2 },
                  { 359, 10, -2 },
                  { 172, 10, -2 },
                  { 299, 10, -2 },
                  { 36, 10, -2 },
                  { -2, 10, -2 },
                  { -42, 10, -1 },
                  { -581, 10, -2 },
                  { -12, 10, -2 },
                  { 88, 10, -2 },
                  { -42, 10, -2 },
                  { -76, 10, -2 },
                  { -3, 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 { 737066, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2637, 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,
              2,
              181,
              187,
              106,
              13,
              157,
              164,
              62,
              58,
              17,
              73,
              156,
              43,
              32,
              29,
              223,
              103,
              208,
              8,
              232,
              203,
              134,
              48,
              158,
              92,
              31,
              143,
              178,
              45,
              109,
              196,
              76,
              39,
              102,
              186,
              74,
              165,
              55,
              183,
              10,
              90,
              105,
              114,
              70,
              129,
              38,
              153,
              9,
              191,
              94,
              37,
              86,
              144,
              59,
              199,
              150,
              27,
              85,
              119,
              56,
              64,
              207,
              142,
              221,
              173,
              26,
              154,
              66,
              118,
              51,
              46,
              28,
              152,
              116,
              136,
              227,
              182,
              175,
              177,
              68,
              88,
              4,
              174,
              95,
              23,
              237,
              50,
              72,
              3,
              71,
              121,
              168,
              137,
              190,
              44,
              162,
              160,
              19,
              113,
              108,
              234,
              5,
              163,
              18,
              185,
              133,
              49,
              202,
              7,
              6,
              83,
              12,
              213,
              125,
              101,
              147,
              84,
              188,
              210,
              67,
              65,
              122,
              41,
              25,
              111,
              149,
              184,
              216,
              212,
              238,
              52,
              233,
              54,
              169,
              214,
              205,
              20,
              112,
              228,
              53,
              201,
              209,
              130,
              197,
              69,
              97,
              230,
              211,
              75,
              16,
              15,
              42,
              99,
              115,
              145,
              131,
              166,
              35,
              11,
              239,
              24,
              57,
              77,
              176,
              87,
              82,
              33,
              91,
              217,
              204,
              226,
              132,
              124,
              231,
              107,
              140,
              128,
              22,
              81,
              195,
              21,
              171,
              80,
              40,
              139,
              222,
              36,
              206,
              78,
              89,
              93,
              110,
              60,
              135,
              161,
              159,
              219,
              126,
              79,
              104,
              30,
              167,
              215,
              225,
              127,
              117,
              100,
              193,
              218,
              63,
              229,
              180,
              138,
              98,
              146,
              224,
              192,
              34,
              148,
              123,
              200,
              96,
              179,
              155,
              14,
              47,
              235,
              120,
              220,
              198,
              194,
              189,
              172,
              61,
              151,
              141,
              236,
              170
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "22",
          "1 -0.29",
          "10 -0.65",
          "11 -0.9",
          "12 -0.81",
          "13 0.5",
          "15 0.28",
          "16 0.27",
          "17 0.27",
          "18 0.23",
          "19 0.29",
          "2 -0.29",
          "20 0.29",
          "21 0.11",
          "25 0.36",
          "3 -0.46",
          "4 1.38",
          "40 0.5",
          "5 1.51",
          "6 -0.55",
          "7 -0.7",
          "8 -0.68",
          "9 -0.65"
        }
      },
      {
        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 { 1, 10, 1 }
      },
      {
        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 {
          "5",
          "1 10 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "4 4 8 9 10 anion",
          "6 5 6 11 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}