PC-Compounds ::= {
  {
    id {
      id cid 197701
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 7,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        14
      },
      aid2 {
        10,
        12,
        7,
        7,
        11,
        13,
        24,
        7,
        13,
        25,
        13,
        14,
        9,
        10,
        11,
        15,
        12,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        26,
        27,
        28
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 10,
        bottom 11,
        below 15,
        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
        },
        conformers {
          {
            x {
              { -34743, 10, -4 },
              { 36648, 10, -4 },
              { 14708, 10, -4 },
              { 3949, 10, -4 },
              { 25833, 10, -4 },
              { 13497, 10, -4 },
              { 25522, 10, -4 },
              { -19186, 10, -4 },
              { -33165, 10, -4 },
              { -21762, 10, -4 },
              { -9189, 10, -4 },
              { -41417, 10, -4 },
              { 14348, 10, -4 },
              { 24955, 10, -4 },
              { -15698, 10, -4 },
              { -36112, 10, -4 },
              { -34337, 10, -4 },
              { -22047, 10, -4 },
              { -14357, 10, -4 },
              { -8694, 10, -4 },
              { -12446, 10, -4 },
              { -41828, 10, -4 },
              { -51642, 10, -4 },
              { 5799, 10, -4 },
              { 34535, 10, -4 },
              { 28137, 10, -4 },
              { 22137, 10, -4 },
              { 33343, 10, -4 }
            },
            y {
              { 12481, 10, -4 },
              { 18706, 10, -4 },
              { 19425, 10, -4 },
              { -1527, 10, -4 },
              { -215, 10, -4 },
              { -20352, 10, -4 },
              { 13472, 10, -4 },
              { -3514, 10, -4 },
              { -8646, 10, -4 },
              { 11337, 10, -4 },
              { -6653, 10, -4 },
              { -174, 10, -4 },
              { -8104, 10, -4 },
              { -26236, 10, -4 },
              { -7709, 10, -4 },
              { -6594, 10, -4 },
              { -19365, 10, -4 },
              { 16748, 10, -4 },
              { 16103, 10, -4 },
              { -17473, 10, -4 },
              { -222, 10, -3 },
              { -4641, 10, -4 },
              { 1356, 10, -4 },
              { 7728, 10, -4 },
              { -5152, 10, -4 },
              { -20238, 10, -4 },
              { -36101, 10, -4 },
              { -27672, 10, -4 }
            },
            z {
              { -6994, 10, -4 },
              { -1751, 10, -4 },
              { -278, 10, -4 },
              { 8693, 10, -4 },
              { 626, 10, -4 },
              { -2328, 10, -4 },
              { -53, 10, -3 },
              { 913, 10, -4 },
              { 3607, 10, -4 },
              { -959, 10, -4 },
              { 11878, 10, -4 },
              { -5853, 10, -4 },
              { 2073, 10, -4 },
              { -9097, 10, -4 },
              { -8626, 10, -4 },
              { 13971, 10, -4 },
              { 1787, 10, -4 },
              { 8563, 10, -4 },
              { -7449, 10, -4 },
              { 13567, 10, -4 },
              { 21364, 10, -4 },
              { -15844, 10, -4 },
              { -2288, 10, -4 },
              { 12453, 10, -4 },
              { -1184, 10, -4 },
              { -17688, 10, -4 },
              { -12911, 10, -4 },
              { -2211, 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 "0003044500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 406311, 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 { 35644, 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 {
                  "10608611 8 18334010579931605061",
                  "11031198 65 18413110592852319017",
                  "116883 192 17981607061495690764",
                  "11715629 250 18113330895492274263",
                  "12932764 1 17532091605593728291",
                  "13380535 76 18334855073349085946",
                  "14250199 8 18338800013895641837",
                  "14415576 193 18408041831511231852",
                  "15219456 202 18335707147784777027",
                  "15375462 6 18411699898338977727",
                  "15502722 9 18413393128849748582",
                  "15775835 57 18200315549113905332",
                  "17041 50 18194120703024132687",
                  "170605 34 18259980496055406547",
                  "18186145 218 17968097461167781211",
                  "18619055 16 18202560653400798915",
                  "20201158 50 18408885135412584577",
                  "20606313 2 18408600361990726264",
                  "20645476 183 17774996934040910967",
                  "20645477 70 18341046333526717087",
                  "20653085 51 18264492785034671705",
                  "20671657 53 17983866583661003126",
                  "21499 59 18269555107998365772",
                  "21524375 3 18192149506767421104",
                  "21618674 68 18335135397575365213",
                  "21947302 44 18333447634098980530",
                  "22096605 113 18411416236986393507",
                  "22802520 49 18263092036942777571",
                  "23402539 116 17896871252338977043",
                  "23402655 69 18411695487444682805",
                  "23532345 88 18271799086450226319",
                  "23557571 272 17823432650359045211",
                  "23598291 2 17843981251044518819",
                  "3060560 45 18342459287530167804",
                  "3248919 1 18270955761432323891",
                  "58051976 378 18341890835476044975",
                  "6049 1 18042428888043608067",
                  "7364860 26 18341613689831435454",
                  "8030462 33 17489588948265903587",
                  "81228 2 17333382203376350698",
                  "81539 233 18335421304995118430",
                  "93112 12 18338797797793075207"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 25058, 10, -2 },
                  { 686, 10, -2 },
                  { 228, 10, -2 },
                  { 88, 10, -2 },
                  { 29, 10, -1 },
                  { 28, 10, -2 },
                  { 9, 10, -2 },
                  { -115, 10, -2 },
                  { -166, 10, -2 },
                  { -274, 10, -2 },
                  { -56, 10, -2 },
                  { 2, 10, -1 },
                  { 22, 10, -2 },
                  { 69, 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 { 492362, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1517, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              74,
              325,
              73,
              111,
              385,
              350,
              248,
              294,
              207,
              58,
              351,
              390,
              388,
              138,
              387,
              369,
              279,
              237,
              81,
              179,
              218,
              251,
              289,
              336,
              140,
              330,
              40,
              354,
              9,
              183,
              261,
              284,
              223,
              293,
              211,
              355,
              297,
              55,
              230,
              242,
              333,
              361,
              382,
              163,
              27,
              281,
              69,
              275,
              273,
              61,
              170,
              167,
              184,
              298,
              212,
              339,
              321,
              94,
              5,
              240,
              306,
              365,
              299,
              267,
              147,
              26,
              222,
              182,
              205,
              245,
              175,
              395,
              253,
              381,
              338,
              8,
              187,
              62,
              10,
              329,
              360,
              131,
              132,
              266,
              264,
              356,
              231,
              89,
              194,
              290,
              56,
              394,
              18,
              215,
              227,
              224,
              271,
              210,
              177,
              343,
              36,
              117,
              168,
              341,
              254,
              389,
              154,
              247,
              162,
              101,
              185,
              161,
              376,
              60,
              91,
              241,
              142,
              203,
              43,
              199,
              206,
              250,
              11,
              150,
              269,
              288,
              112,
              296,
              30,
              346,
              189,
              286,
              109,
              323,
              165,
              137,
              377,
              366,
              314,
              190,
              243,
              130,
              373,
              276,
              181,
              33,
              128,
              233,
              352,
              97,
              19,
              86,
              308,
              24,
              202,
              110,
              174,
              244,
              257,
              252,
              145,
              386,
              143,
              103,
              396,
              262,
              347,
              301,
              270,
              113,
              135,
              87,
              295,
              70,
              340,
              105,
              77,
              324,
              41,
              197,
              287,
              209,
              274,
              383,
              362,
              186,
              380,
              191,
              219,
              374,
              80,
              188,
              114,
              166,
              304,
              246,
              95,
              334,
              156,
              44,
              84,
              349,
              42,
              151,
              34,
              300,
              158,
              47,
              259,
              260,
              342,
              4,
              17,
              256,
              358,
              371,
              322,
              318,
              118,
              313,
              378,
              146,
              280,
              315,
              172,
              375,
              96,
              75,
              49,
              357,
              148,
              106,
              51,
              370,
              66,
              125,
              217,
              391,
              317,
              307,
              331,
              255,
              226,
              108,
              232,
              83,
              65,
              16,
              198,
              272,
              39,
              327,
              265,
              100,
              50,
              328,
              258,
              116,
              193,
              345,
              88,
              38,
              384,
              195,
              25,
              149,
              78,
              316,
              71,
              28,
              178,
              52,
              45,
              392,
              37,
              291,
              32,
              126,
              99,
              136,
              6,
              192,
              220,
              238,
              359,
              234,
              283,
              309,
              68,
              157,
              141,
              85,
              153,
              277,
              393,
              335,
              249,
              129,
              228,
              320,
              363,
              225,
              348,
              2,
              312,
              53,
              92,
              57,
              139,
              310,
              121,
              59,
              176,
              239,
              303,
              236,
              22,
              144,
              115,
              196,
              353,
              379,
              200,
              278,
              235,
              229,
              123,
              302,
              21,
              311,
              67,
              3,
              344,
              268,
              79,
              372,
              104,
              160,
              20,
              72,
              368,
              35,
              90,
              107,
              54,
              31,
              326,
              119,
              332,
              152,
              282,
              164,
              292,
              127,
              169,
              367,
              63,
              23,
              12,
              134,
              221,
              102,
              98,
              263,
              29,
              201,
              7,
              208,
              204,
              214,
              93,
              155,
              48,
              364,
              285,
              159,
              216,
              124,
              122,
              337,
              133,
              82,
              305,
              120,
              76,
              14,
              64,
              171,
              13,
              180,
              319,
              173,
              15,
              46,
              213
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "14",
          "1 -0.56",
          "10 0.28",
          "11 0.37",
          "12 0.28",
          "13 0.55",
          "14 0.25",
          "2 -0.52",
          "24 0.4",
          "25 0.4",
          "3 -0.52",
          "4 -0.82",
          "5 -0.45",
          "6 -0.7",
          "7 1.04"
        }
      },
      {
        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 { 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 {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "4 4 5 6 13 cation",
          "5 1 8 9 10 12 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}