PC-Compounds ::= {
  {
    id {
      id cid 16193669
    },
    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
      },
      element {
        s,
        o,
        o,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        8,
        14,
        11,
        16,
        7,
        11,
        17,
        9,
        16,
        20,
        7,
        8,
        12,
        13,
        10,
        15,
        26,
        27,
        11,
        28,
        18,
        29,
        19,
        30,
        16,
        31,
        32,
        21,
        22,
        33,
        34,
        35,
        19,
        36,
        37,
        38,
        39,
        40,
        23,
        41,
        24,
        42,
        25,
        43,
        25,
        44,
        45
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -13121, 10, -4 },
              { -7902, 10, -4 },
              { 6255, 10, -4 },
              { -17959, 10, -4 },
              { 2414, 10, -3 },
              { -21742, 10, -4 },
              { -22882, 10, -4 },
              { -15176, 10, -4 },
              { 31908, 10, -4 },
              { -10871, 10, -4 },
              { -12126, 10, -4 },
              { -27056, 10, -4 },
              { -28985, 10, -4 },
              { 487, 10, -3 },
              { 28751, 10, -4 },
              { 11592, 10, -4 },
              { -19206, 10, -4 },
              { -33099, 10, -4 },
              { -34023, 10, -4 },
              { 30384, 10, -4 },
              { 36021, 10, -4 },
              { 18586, 10, -4 },
              { 33087, 10, -4 },
              { 15652, 10, -4 },
              { 22903, 10, -4 },
              { 42625, 10, -4 },
              { 29581, 10, -4 },
              { -6203, 10, -4 },
              { -26598, 10, -4 },
              { -30025, 10, -4 },
              { 7816, 10, -4 },
              { 7866, 10, -4 },
              { -13744, 10, -4 },
              { -29786, 10, -4 },
              { -14982, 10, -4 },
              { -37053, 10, -4 },
              { -38703, 10, -4 },
              { 25518, 10, -4 },
              { 41072, 10, -4 },
              { 29316, 10, -4 },
              { 43978, 10, -4 },
              { 12864, 10, -4 },
              { 38728, 10, -4 },
              { 7708, 10, -4 },
              { 20608, 10, -4 }
            },
            y {
              { 31327, 10, -4 },
              { -9361, 10, -4 },
              { 21186, 10, -4 },
              { -13453, 10, -4 },
              { 18454, 10, -4 },
              { 576, 10, -3 },
              { -8085, 10, -4 },
              { 14321, 10, -4 },
              { 9861, 10, -4 },
              { 9025, 10, -4 },
              { -5405, 10, -4 },
              { 10752, 10, -4 },
              { -16425, 10, -4 },
              { 32346, 10, -4 },
              { -4669, 10, -4 },
              { 23574, 10, -4 },
              { -27782, 10, -4 },
              { 2345, 10, -4 },
              { -11246, 10, -4 },
              { 21338, 10, -4 },
              { -12024, 10, -4 },
              { -10622, 10, -4 },
              { -25523, 10, -4 },
              { -24121, 10, -4 },
              { -31571, 10, -4 },
              { 11847, 10, -4 },
              { 12574, 10, -4 },
              { 15034, 10, -4 },
              { 21315, 10, -4 },
              { -27126, 10, -4 },
              { 29934, 10, -4 },
              { 42691, 10, -4 },
              { -33358, 10, -4 },
              { -3058, 10, -3 },
              { -30479, 10, -4 },
              { 6462, 10, -4 },
              { -17836, 10, -4 },
              { 15244, 10, -4 },
              { 1902, 10, -3 },
              { 31938, 10, -4 },
              { -7424, 10, -4 },
              { -4954, 10, -4 },
              { -31324, 10, -4 },
              { -28825, 10, -4 },
              { -42077, 10, -4 }
            },
            z {
              { 5023, 10, -4 },
              { 33468, 10, -4 },
              { -15378, 10, -4 },
              { 12841, 10, -4 },
              { -923, 10, -4 },
              { -2109, 10, -4 },
              { 478, 10, -4 },
              { 7993, 10, -4 },
              { -9777, 10, -4 },
              { 19503, 10, -4 },
              { 22595, 10, -4 },
              { -14176, 10, -4 },
              { -9104, 10, -4 },
              { 5905, 10, -4 },
              { -7699, 10, -4 },
              { -4516, 10, -4 },
              { 15412, 10, -4 },
              { -23531, 10, -4 },
              { -21017, 10, -4 },
              { 1197, 10, -3 },
              { 1589, 10, -4 },
              { -1508, 10, -3 },
              { 3522, 10, -4 },
              { -13145, 10, -4 },
              { -3843, 10, -4 },
              { -857, 10, -3 },
              { -20155, 10, -4 },
              { 27259, 10, -4 },
              { -16689, 10, -4 },
              { -755, 10, -3 },
              { 16116, 10, -4 },
              { 3936, 10, -4 },
              { 7739, 10, -4 },
              { 15462, 10, -4 },
              { 25135, 10, -4 },
              { -32771, 10, -4 },
              { -28268, 10, -4 },
              { 19643, 10, -4 },
              { 11791, 10, -4 },
              { 14431, 10, -4 },
              { 7378, 10, -4 },
              { -22367, 10, -4 },
              { 10766, 10, -4 },
              { -18865, 10, -4 },
              { -2328, 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 "00F7188500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 754905, 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 { 25394, 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 {
                  "11370993 70 17910088537197976292",
                  "11582403 64 16604846223987576157",
                  "12156800 1 16965142624938865866",
                  "12422481 6 17482303443056480465",
                  "12539773 59 17487925361282117899",
                  "12553582 1 18268443343018908972",
                  "12596599 1 17274558524653118172",
                  "13911987 19 17905330980819223516",
                  "14251757 17 18114452423185894911",
                  "192875 21 18268416963103267950",
                  "19777482 4 18200877257995695377",
                  "19930381 70 18196361740050493023",
                  "21285901 2 17244427727128511011",
                  "21315764 21 15505192398344649394",
                  "23419403 2 17969525821588746715",
                  "23728640 28 17838906931783667753",
                  "238 59 18194398024967603494",
                  "35225 105 17182810682684162078",
                  "3797600 57 16414902158715546472",
                  "463206 1 17983842652118866135",
                  "469060 322 17326893379401625102",
                  "513532 50 17470669634797349285",
                  "9925002 15 16461323195879062219"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 49664, 10, -2 },
                  { 604, 10, -2 },
                  { 405, 10, -2 },
                  { 241, 10, -2 },
                  { 214, 10, -2 },
                  { 1, 10, 0 },
                  { 111, 10, -2 },
                  { -246, 10, -2 },
                  { -236, 10, -2 },
                  { 154, 10, -2 },
                  { 4, 10, -1 },
                  { -186, 10, -2 },
                  { -73, 10, -2 },
                  { 12, 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 { 1050483, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 28, 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,
              195,
              150,
              334,
              65,
              640,
              282,
              182,
              344,
              330,
              555,
              148,
              4,
              40,
              5,
              617,
              424,
              363,
              509,
              261,
              95,
              530,
              654,
              458,
              234,
              198,
              98,
              500,
              30,
              506,
              180,
              472,
              67,
              29,
              666,
              584,
              346,
              442,
              514,
              657,
              7,
              347,
              575,
              451,
              218,
              226,
              403,
              397,
              421,
              260,
              177,
              32,
              634,
              214,
              210,
              298,
              28,
              270,
              34,
              31,
              127,
              384,
              304,
              627,
              51,
              340,
              477,
              55,
              244,
              487,
              77,
              431,
              87,
              248,
              120,
              15,
              163,
              648,
              33,
              3,
              27,
              678,
              6,
              680,
              427,
              54,
              12,
              493,
              602,
              264,
              44,
              366,
              168,
              79,
              348,
              151,
              558,
              414,
              2,
              561,
              19,
              202,
              154,
              544,
              16,
              394,
              137,
              49,
              99,
              659,
              76,
              310,
              454,
              233,
              18,
              160,
              53,
              419,
              365,
              124,
              660,
              420,
              539,
              114,
              70,
              209,
              41,
              189,
              23,
              224,
              68,
              370,
              526,
              11,
              335,
              422,
              532,
              245,
              610,
              22,
              433,
              134,
              10,
              401,
              551,
              133,
              171,
              183,
              136,
              173,
              37,
              364,
              221,
              520,
              405,
              404,
              179,
              625,
              119,
              188,
              39,
              166,
              343,
              50,
              146,
              723,
              13,
              208,
              573,
              590,
              199,
              498,
              153,
              437,
              14,
              585,
              8,
              106,
              17,
              528,
              93,
              111,
              109,
              229,
              42,
              169,
              460,
              393,
              426,
              101,
              292,
              274,
              369,
              263
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.33",
          "10 -0.14",
          "11 0.62",
          "12 -0.15",
          "13 -0.15",
          "14 0.29",
          "15 -0.14",
          "16 0.57",
          "17 0.3",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.3",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.48",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "5 -0.66",
          "6 0.03",
          "7 0.12",
          "8 0.07",
          "9 0.44"
        }
      },
      {
        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 { 6, 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 {
          "5",
          "1 2 acceptor",
          "1 3 acceptor",
          "6 15 21 22 23 24 25 rings",
          "6 4 6 7 8 10 11 rings",
          "6 6 7 12 13 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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 1
    }
  }
}