PC-Compounds ::= {
  {
    id {
      id cid 16196818
    },
    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,
        46
      },
      element {
        cl,
        s,
        s,
        o,
        n,
        n,
        c,
        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
      },
      charge {
        {
          aid 4,
          value -1
        },
        {
          aid 5,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        27,
        23,
        27,
        11,
        18,
        7,
        14,
        17,
        8,
        11,
        31,
        11,
        18,
        12,
        13,
        13,
        16,
        21,
        12,
        16,
        22,
        28,
        29,
        15,
        30,
        19,
        24,
        32,
        20,
        33,
        23,
        20,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        25,
        42,
        43,
        44,
        26,
        45,
        27,
        46
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop 5,
        lbottom 11,
        right 18,
        rtop 4,
        rbottom 23,
        parity same,
        type planar
      }
    },
    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,
          46
        },
        conformers {
          {
            x {
              { 42371, 10, -4 },
              { 22002, 10, -4 },
              { -2353, 10, -4 },
              { -5898, 10, -4 },
              { 13045, 10, -4 },
              { -20667, 10, -4 },
              { 2935, 10, -4 },
              { -28315, 10, -4 },
              { -30176, 10, -4 },
              { -49034, 10, -4 },
              { -7206, 10, -4 },
              { -41508, 10, -4 },
              { -2265, 10, -3 },
              { 25751, 10, -4 },
              { 36086, 10, -4 },
              { -43368, 10, -4 },
              { 9768, 10, -4 },
              { 2154, 10, -4 },
              { 32973, 10, -4 },
              { 19686, 10, -4 },
              { -2412, 10, -3 },
              { -6314, 10, -3 },
              { 1195, 10, -3 },
              { 50243, 10, -4 },
              { 1458, 10, -3 },
              { 24983, 10, -4 },
              { 2991, 10, -3 },
              { -45922, 10, -4 },
              { -12705, 10, -4 },
              { 27622, 10, -4 },
              { -26414, 10, -4 },
              { -49233, 10, -4 },
              { -698, 10, -4 },
              { 40817, 10, -4 },
              { 17126, 10, -4 },
              { -17711, 10, -4 },
              { -18111, 10, -4 },
              { -31798, 10, -4 },
              { -63451, 10, -4 },
              { -67823, 10, -4 },
              { -69202, 10, -4 },
              { 53173, 10, -4 },
              { 51645, 10, -4 },
              { 56995, 10, -4 },
              { 9318, 10, -4 },
              { 28614, 10, -4 }
            },
            y {
              { -4183, 10, -3 },
              { -22573, 10, -4 },
              { 31628, 10, -4 },
              { -10966, 10, -4 },
              { 13606, 10, -4 },
              { 16945, 10, -4 },
              { 8691, 10, -4 },
              { 7461, 10, -4 },
              { -8596, 10, -4 },
              { -449, 10, -3 },
              { 1843, 10, -3 },
              { 4847, 10, -4 },
              { 74, 10, -3 },
              { 12365, 10, -4 },
              { 17211, 10, -4 },
              { -1121, 10, -3 },
              { 19451, 10, -4 },
              { -4547, 10, -4 },
              { 2333, 10, -3 },
              { 24484, 10, -4 },
              { -15782, 10, -4 },
              { -7284, 10, -4 },
              { -13838, 10, -4 },
              { 15891, 10, -4 },
              { -16908, 10, -4 },
              { -2656, 10, -3 },
              { -30497, 10, -4 },
              { 10063, 10, -4 },
              { 2806, 10, -4 },
              { 8015, 10, -4 },
              { 23212, 10, -4 },
              { -18513, 10, -4 },
              { 20354, 10, -4 },
              { 27262, 10, -4 },
              { 29281, 10, -4 },
              { -9082, 10, -4 },
              { -24216, 10, -4 },
              { -1961, 10, -3 },
              { -15458, 10, -4 },
              { 1558, 10, -4 },
              { -10076, 10, -4 },
              { 24617, 10, -4 },
              { 6889, 10, -4 },
              { 15043, 10, -4 },
              { -12564, 10, -4 },
              { -30389, 10, -4 }
            },
            z {
              { 6494, 10, -4 },
              { 16291, 10, -4 },
              { 22401, 10, -4 },
              { 18244, 10, -4 },
              { -691, 10, -4 },
              { 10469, 10, -4 },
              { 7393, 10, -4 },
              { 3226, 10, -4 },
              { -14731, 10, -4 },
              { -196, 10, -4 },
              { 12911, 10, -4 },
              { 6929, 10, -4 },
              { -7605, 10, -4 },
              { 3377, 10, -4 },
              { -4513, 10, -4 },
              { -11025, 10, -4 },
              { -12296, 10, -4 },
              { 10883, 10, -4 },
              { -16618, 10, -4 },
              { -20592, 10, -4 },
              { -26314, 10, -4 },
              { 376, 10, -3 },
              { 5527, 10, -4 },
              { -102, 10, -4 },
              { -7643, 10, -4 },
              { -8913, 10, -4 },
              { 3334, 10, -4 },
              { 15392, 10, -4 },
              { -11243, 10, -4 },
              { 13139, 10, -4 },
              { 16076, 10, -4 },
              { -1655, 10, -3 },
              { -14926, 10, -4 },
              { -23028, 10, -4 },
              { -29978, 10, -4 },
              { -32147, 10, -4 },
              { -22766, 10, -4 },
              { -33121, 10, -4 },
              { 11032, 10, -4 },
              { 8218, 10, -4 },
              { -4925, 10, -4 },
              { 5818, 10, -4 },
              { 5981, 10, -4 },
              { -8685, 10, -4 },
              { -16053, 10, -4 },
              { -18367, 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 "00F724D200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1108999, 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 { 20297, 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 {
                  "10369192 42 17605845943299231477",
                  "10764073 3 13483852558239981424",
                  "11135609 187 18334862770616763436",
                  "11421498 54 18411704313407602697",
                  "11477941 20 17615147490508291398",
                  "11578080 2 16952569898353796006",
                  "12035759 4 18273502286212782022",
                  "12422481 6 17976781430053289890",
                  "12467345 10 18131075922105736108",
                  "12553582 1 17917982906721959313",
                  "12592029 89 17894908572549155024",
                  "12788726 201 17775016665379138129",
                  "13009979 54 18199749128932475538",
                  "133893 2 18043274378341835520",
                  "14863182 85 18342730849569553810",
                  "15537594 2 18202005482060366727",
                  "15664445 248 17560808795853185593",
                  "17349148 13 18335138700521292848",
                  "17686467 74 18193828251351561674",
                  "1813 80 18193272996902796078",
                  "19319366 153 18268432502231375135",
                  "20691752 17 17605005710483851288",
                  "21033648 144 17460872053632190316",
                  "21033648 29 13552290680221380205",
                  "21344244 246 18334020501638712558",
                  "21421861 104 18272660004022677819",
                  "23419403 2 17692203562651402032",
                  "23598288 3 18129377095342774969",
                  "25147074 1 18198920135893769361",
                  "266924 1 18341907246382708825",
                  "340366 18 18048038463399121357",
                  "4017518 198 18268442386180368270",
                  "4280585 95 17972306318575260962",
                  "463206 1 18272369836090585214",
                  "474 4 18187367687289757333"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 54938, 10, -2 },
                  { 954, 10, -2 },
                  { 418, 10, -2 },
                  { 205, 10, -2 },
                  { 937, 10, -2 },
                  { 164, 10, -2 },
                  { -42, 10, -2 },
                  { 366, 10, -2 },
                  { -101, 10, -2 },
                  { -64, 10, -1 },
                  { 57, 10, -2 },
                  { 21, 10, -2 },
                  { -58, 10, -2 },
                  { -27, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 1156646, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 3139, 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,
              194,
              81,
              98,
              78,
              100,
              191,
              82,
              51,
              129,
              155,
              73,
              166,
              34,
              17,
              180,
              58,
              102,
              158,
              54,
              77,
              171,
              64,
              70,
              189,
              42,
              176,
              63,
              130,
              140,
              15,
              45,
              122,
              159,
              96,
              184,
              101,
              74,
              156,
              48,
              30,
              144,
              149,
              125,
              62,
              138,
              152,
              90,
              160,
              6,
              20,
              167,
              183,
              3,
              89,
              86,
              12,
              136,
              193,
              95,
              91,
              65,
              59,
              115,
              67,
              190,
              92,
              44,
              117,
              143,
              37,
              177,
              186,
              113,
              137,
              139,
              111,
              195,
              33,
              13,
              47,
              127,
              121,
              4,
              75,
              174,
              60,
              131,
              49,
              157,
              5,
              71,
              66,
              132,
              146,
              32,
              43,
              2,
              124,
              39,
              128,
              68,
              7,
              188,
              79,
              173,
              50,
              41,
              104,
              172,
              135,
              165,
              24,
              134,
              168,
              181,
              87,
              72,
              169,
              53,
              150,
              161,
              8,
              99,
              16,
              133,
              110,
              57,
              52,
              85,
              148,
              28,
              119,
              35,
              46,
              21,
              36,
              178,
              26,
              14,
              120,
              83,
              19,
              141,
              25,
              118,
              163,
              170,
              142,
              22,
              38,
              61,
              105,
              123,
              147,
              9,
              56,
              164,
              23,
              93,
              106,
              103,
              175,
              192,
              187,
              94,
              27,
              107,
              162,
              40,
              116,
              31,
              55,
              145,
              179,
              108,
              29,
              114,
              112,
              69,
              154,
              97,
              182,
              11,
              80,
              151,
              18,
              88,
              153,
              185,
              109,
              10,
              126,
              76,
              84
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.12",
          "10 -0.14",
          "11 0.43",
          "12 -0.15",
          "13 -0.15",
          "14 0.21",
          "15 -0.14",
          "16 -0.15",
          "17 0.21",
          "18 -0.11",
          "19 -0.15",
          "2 -0.08",
          "20 -0.15",
          "21 0.14",
          "22 0.14",
          "23 -0.01",
          "24 0.14",
          "25 -0.15",
          "26 -0.15",
          "27 0.16",
          "28 0.15",
          "29 0.15",
          "3 -0.38",
          "30 0.15",
          "31 0.37",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "4 -0.85",
          "45 0.15",
          "46 0.15",
          "5 -0.07",
          "6 -0.55",
          "7 0.37",
          "8 0.12",
          "9 -0.14"
        }
      },
      {
        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 { 5, 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 {
          "4",
          "1 3 acceptor",
          "5 2 23 25 26 27 rings",
          "6 5 14 15 17 19 20 rings",
          "6 8 9 10 12 13 16 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}