PC-Compounds ::= {
  {
    id {
      id cid 57483583
    },
    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
      },
      element {
        s,
        f,
        f,
        f,
        o,
        o,
        o,
        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
      },
      charge {
        {
          aid 9,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        4,
        5,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        19
      },
      aid2 {
        5,
        6,
        7,
        20,
        20,
        20,
        20,
        14,
        11,
        14,
        16,
        14,
        17,
        19,
        11,
        12,
        21,
        22,
        23,
        24,
        13,
        25,
        26,
        15,
        27,
        28,
        18,
        29,
        30,
        17,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 23751, 10, -4 },
              { 9196, 10, -4 },
              { 15295, 10, -4 },
              { 2977, 10, -3 },
              { 9865, 10, -4 },
              { 34576, 10, -4 },
              { 24759, 10, -4 },
              { -1807, 10, -4 },
              { 8535, 10, -4 },
              { -21949, 10, -4 },
              { -7241, 10, -4 },
              { -25284, 10, -4 },
              { -3996, 10, -3 },
              { 5721, 10, -4 },
              { -42714, 10, -4 },
              { -3836, 10, -4 },
              { 2713, 10, -4 },
              { -57183, 10, -4 },
              { 16477, 10, -4 },
              { 19317, 10, -4 },
              { -28087, 10, -4 },
              { -24856, 10, -4 },
              { -5929, 10, -4 },
              { -1091, 10, -4 },
              { -18898, 10, -4 },
              { -22821, 10, -4 },
              { -46383, 10, -4 },
              { -42476, 10, -4 },
              { -4048, 10, -3 },
              { -36137, 10, -4 },
              { -9737, 10, -4 },
              { 4063, 10, -4 },
              { -64034, 10, -4 },
              { -59633, 10, -4 },
              { -58933, 10, -4 },
              { 27064, 10, -4 },
              { 14349, 10, -4 },
              { 14073, 10, -4 }
            },
            y {
              { 5834, 10, -4 },
              { 26134, 10, -4 },
              { 25869, 10, -4 },
              { 30934, 10, -4 },
              { -37, 10, -4 },
              { 3263, 10, -4 },
              { 2773, 10, -4 },
              { -17302, 10, -4 },
              { -23788, 10, -4 },
              { -458, 10, -3 },
              { -8496, 10, -4 },
              { 2194, 10, -4 },
              { 6347, 10, -4 },
              { -13126, 10, -4 },
              { 13008, 10, -4 },
              { -30852, 10, -4 },
              { -3496, 10, -3 },
              { 1754, 10, -3 },
              { -23585, 10, -4 },
              { 22831, 10, -4 },
              { -13628, 10, -4 },
              { 2029, 10, -4 },
              { -1388, 10, -3 },
              { 532, 10, -4 },
              { 11037, 10, -4 },
              { -4618, 10, -4 },
              { -2467, 10, -4 },
              { 1327, 10, -3 },
              { 6007, 10, -4 },
              { 21683, 10, -4 },
              { -35708, 10, -4 },
              { -44395, 10, -4 },
              { 9054, 10, -4 },
              { 2482, 10, -3 },
              { 22258, 10, -4 },
              { -23863, 10, -4 },
              { -1446, 10, -3 },
              { -32228, 10, -4 }
            },
            z {
              { -1433, 10, -4 },
              { -8308, 10, -4 },
              { 12647, 10, -4 },
              { -2869, 10, -4 },
              { 4512, 10, -4 },
              { 7849, 10, -4 },
              { -1556, 10, -3 },
              { -8078, 10, -4 },
              { 9712, 10, -4 },
              { -17161, 10, -4 },
              { -19049, 10, -4 },
              { -3815, 10, -4 },
              { -2595, 10, -4 },
              { 2151, 10, -4 },
              { 10892, 10, -4 },
              { -704, 10, -3 },
              { 4227, 10, -4 },
              { 12016, 10, -4 },
              { 2183, 10, -3 },
              { 72, 10, -4 },
              { -18062, 10, -4 },
              { -25415, 10, -4 },
              { -28505, 10, -4 },
              { -1954, 10, -3 },
              { -2639, 10, -4 },
              { 4417, 10, -4 },
              { -3746, 10, -4 },
              { -10721, 10, -4 },
              { 19026, 10, -4 },
              { 12177, 10, -4 },
              { -14569, 10, -4 },
              { 9157, 10, -4 },
              { 11074, 10, -4 },
              { 4216, 10, -4 },
              { 21736, 10, -4 },
              { 19124, 10, -4 },
              { 27466, 10, -4 },
              { 28082, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "036D213F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 90945, 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 { 30462, 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 {
                  "10382601 240 18337387145474785785",
                  "12633257 1 17895187779956993027",
                  "12644460 14 18268442226559377707",
                  "12788726 201 17472138852640222031",
                  "14123250 116 17981599682836951741",
                  "14955137 171 18265330616926955258",
                  "15848702 68 18122060902032508005",
                  "17357990 137 18129362874178569775",
                  "20465049 17 18199488617991622093",
                  "20510252 161 17106197197897990438",
                  "20723712 36 18198328577042110090",
                  "21041028 32 17904474104488171502",
                  "21524375 3 18341322400880853575",
                  "22182937 141 18122062271588738813",
                  "23419403 2 17104307914862526350",
                  "23526113 38 12679467469398914197",
                  "23557571 272 17254270640956106046",
                  "23558518 356 18121501520685135415",
                  "2637199 183 18272381875126249293",
                  "3060560 45 18271532991866985703",
                  "31174 14 18116998784899786823",
                  "474 4 18412261727569672133",
                  "633830 44 18343025510185573221",
                  "81228 2 17393884385061416406",
                  "8988823 20 18262520265981163397"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 36605, 10, -2 },
                  { 7, 10, 0 },
                  { 404, 10, -2 },
                  { 17, 10, -1 },
                  { 1342, 10, -2 },
                  { 25, 10, -2 },
                  { 1, 10, -2 },
                  { -537, 10, -2 },
                  { 307, 10, -2 },
                  { -352, 10, -2 },
                  { 6, 10, -1 },
                  { 12, 10, -2 },
                  { 59, 10, -2 },
                  { -155, 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 { 717668, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2225, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              172,
              70,
              2,
              164,
              159,
              183,
              186,
              57,
              214,
              179,
              149,
              227,
              192,
              197,
              131,
              16,
              65,
              138,
              145,
              62,
              48,
              76,
              88,
              56,
              150,
              168,
              185,
              69,
              104,
              35,
              156,
              195,
              144,
              63,
              216,
              106,
              187,
              191,
              82,
              28,
              54,
              235,
              196,
              231,
              112,
              111,
              64,
              93,
              167,
              212,
              153,
              230,
              205,
              55,
              209,
              10,
              198,
              14,
              110,
              107,
              215,
              68,
              26,
              206,
              226,
              59,
              169,
              146,
              151,
              39,
              190,
              136,
              41,
              20,
              155,
              122,
              154,
              204,
              66,
              47,
              201,
              181,
              77,
              182,
              162,
              229,
              129,
              127,
              160,
              79,
              165,
              78,
              118,
              44,
              117,
              119,
              100,
              142,
              236,
              52,
              53,
              233,
              85,
              5,
              177,
              102,
              84,
              161,
              166,
              163,
              224,
              188,
              120,
              80,
              19,
              27,
              140,
              132,
              121,
              202,
              232,
              152,
              171,
              193,
              42,
              73,
              203,
              103,
              22,
              158,
              141,
              139,
              128,
              123,
              58,
              6,
              9,
              4,
              125,
              30,
              113,
              95,
              221,
              134,
              174,
              219,
              210,
              109,
              234,
              98,
              175,
              25,
              90,
              15,
              207,
              13,
              32,
              148,
              237,
              72,
              176,
              45,
              147,
              184,
              29,
              74,
              36,
              97,
              116,
              238,
              115,
              7,
              87,
              8,
              220,
              61,
              137,
              83,
              130,
              50,
              91,
              86,
              180,
              40,
              92,
              217,
              3,
              18,
              178,
              199,
              37,
              71,
              218,
              133,
              200,
              94,
              213,
              38,
              222,
              225,
              23,
              17,
              105,
              135,
              33,
              11,
              189,
              170,
              124,
              194,
              208,
              12,
              60,
              157,
              228,
              24,
              67,
              81,
              211,
              173,
              101,
              46,
              96,
              21,
              108,
              43,
              89,
              75,
              223,
              31,
              126,
              51,
              114,
              99,
              49,
              143,
              34
            }
          }
        }
      }
    },
    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 1.38",
          "11 0.51",
          "14 0.9",
          "16 0.2",
          "17 0.2",
          "19 0.51",
          "2 -0.34",
          "20 1.13",
          "3 -0.34",
          "31 0.15",
          "32 0.15",
          "4 -0.34",
          "5 -0.28",
          "6 -0.65",
          "7 -0.65",
          "8 -0.76",
          "9 -0.76"
        }
      },
      {
        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 {
          "6",
          "1 18 hydrophobe",
          "1 6 acceptor",
          "1 7 acceptor",
          "3 8 9 14 cation",
          "4 10 12 13 15 hydrophobe",
          "5 8 9 14 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}