PC-Compounds ::= {
  {
    id {
      id cid 22795101
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        18,
        19,
        20,
        20,
        21,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        14,
        15,
        12,
        18,
        13,
        31,
        16,
        19,
        17,
        18,
        19,
        9,
        15,
        17,
        20,
        17,
        22,
        22,
        41,
        42,
        13,
        14,
        25,
        15,
        26,
        16,
        27,
        28,
        29,
        30,
        21,
        23,
        22,
        32,
        33,
        34,
        35,
        24,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        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
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 2,
        top 13,
        bottom 14,
        below 25,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 3,
        top 12,
        bottom 15,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 12,
        bottom 16,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 1,
        top 8,
        bottom 13,
        below 28,
        parity clockwise,
        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,
          41,
          42
        },
        conformers {
          {
            x {
              { 3365, 10, -4 },
              { -4673, 10, -4 },
              { -6216, 10, -4 },
              { 30795, 10, -4 },
              { -36936, 10, -4 },
              { -18354, 10, -4 },
              { 45099, 10, -4 },
              { -15453, 10, -4 },
              { -6458, 10, -4 },
              { -33142, 10, -4 },
              { -28013, 10, -4 },
              { 718, 10, -4 },
              { -1019, 10, -3 },
              { 10604, 10, -4 },
              { -1025, 10, -3 },
              { 22379, 10, -4 },
              { -28939, 10, -4 },
              { -14171, 10, -4 },
              { 41962, 10, -4 },
              { -10661, 10, -4 },
              { -18893, 10, -4 },
              { -24802, 10, -4 },
              { 49798, 10, -4 },
              { 6243, 10, -3 },
              { 5566, 10, -4 },
              { -20224, 10, -4 },
              { 14296, 10, -4 },
              { -15908, 10, -4 },
              { 18914, 10, -4 },
              { 28021, 10, -4 },
              { -596, 10, -3 },
              { -3883, 10, -4 },
              { -23332, 10, -4 },
              { -10526, 10, -4 },
              { -26507, 10, -4 },
              { 4339, 10, -3 },
              { 52483, 10, -4 },
              { 69061, 10, -4 },
              { 67884, 10, -4 },
              { 60061, 10, -4 },
              { -37473, 10, -4 },
              { -2115, 10, -3 }
            },
            y {
              { -2143, 10, -4 },
              { -32046, 10, -4 },
              { -4803, 10, -4 },
              { -8, 10, -2 },
              { 5154, 10, -4 },
              { -39248, 10, -4 },
              { 3329, 10, -4 },
              { 10104, 10, -4 },
              { 19327, 10, -4 },
              { 26422, 10, -4 },
              { 483, 10, -2 },
              { -21897, 10, -4 },
              { -11994, 10, -4 },
              { -13573, 10, -4 },
              { -3036, 10, -4 },
              { -8423, 10, -4 },
              { 13553, 10, -4 },
              { -40039, 10, -4 },
              { 4597, 10, -4 },
              { 31269, 10, -4 },
              { -5018, 10, -3 },
              { 3529, 10, -3 },
              { 12369, 10, -4 },
              { 1847, 10, -3 },
              { -26616, 10, -4 },
              { -15903, 10, -4 },
              { -19045, 10, -4 },
              { -7826, 10, -4 },
              { -1964, 10, -4 },
              { -1684, 10, -3 },
              { -11124, 10, -4 },
              { 39108, 10, -4 },
              { -45115, 10, -4 },
              { -56478, 10, -4 },
              { -56533, 10, -4 },
              { 20332, 10, -4 },
              { 5568, 10, -4 },
              { 10723, 10, -4 },
              { 24013, 10, -4 },
              { 25377, 10, -4 },
              { 51721, 10, -4 },
              { 54942, 10, -4 }
            },
            z {
              { 9621, 10, -4 },
              { 4871, 10, -4 },
              { -18684, 10, -4 },
              { 4941, 10, -4 },
              { 934, 10, -3 },
              { -12294, 10, -4 },
              { -12687, 10, -4 },
              { 2897, 10, -4 },
              { -1724, 10, -4 },
              { 2667, 10, -4 },
              { -4466, 10, -4 },
              { -3568, 10, -4 },
              { -7068, 10, -4 },
              { 4617, 10, -4 },
              { 5222, 10, -4 },
              { -3539, 10, -4 },
              { 5158, 10, -4 },
              { -822, 10, -4 },
              { -93, 10, -3 },
              { -3953, 10, -4 },
              { 9152, 10, -4 },
              { -1703, 10, -4 },
              { 9386, 10, -4 },
              { 3566, 10, -4 },
              { -12193, 10, -4 },
              { -8869, 10, -4 },
              { 1337, 10, -3 },
              { 13309, 10, -4 },
              { -11683, 10, -4 },
              { -7718, 10, -4 },
              { -2607, 10, -3 },
              { -7676, 10, -4 },
              { 1776, 10, -3 },
              { 12277, 10, -4 },
              { 4538, 10, -4 },
              { 13316, 10, -4 },
              { 17538, 10, -4 },
              { -425, 10, -4 },
              { 11265, 10, -4 },
              { -4596, 10, -4 },
              { -3164, 10, -4 },
              { -789, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "015BD35D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 54789, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 60951, 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 {
                  "10074138 170 18265313153447141738",
                  "10411042 1 17833831951562304450",
                  "10937287 8 18267017254857761084",
                  "1100329 8 18120938562627108443",
                  "11101153 10 17832987527260121220",
                  "11833330 49 18194399132958746674",
                  "12173636 292 18410291385157202782",
                  "12403259 226 16459678296541010045",
                  "12788726 201 18266158677746768147",
                  "13134695 92 16752399086479888663",
                  "13140716 1 18120936371861237776",
                  "138480 1 17041759790739480000",
                  "13955234 65 17618227208916809681",
                  "14508225 48 17909818066001278967",
                  "14713325 29 18340205310300328210",
                  "15042514 8 18337678640642093530",
                  "16087824 20 18338515344360542375",
                  "1813 80 17623873604847460686",
                  "20101258 96 18049448333499690794",
                  "21041028 32 17834396000726432718",
                  "21304303 282 18123435402872218670",
                  "23227448 37 18341333396261199852",
                  "23557571 272 18200600331927414814",
                  "23558518 356 18195225759545144438",
                  "23559900 14 17473257678878411633",
                  "3187 122 17907840049194297640",
                  "508706 21 18127390445525467528",
                  "621550 34 18049743836214377025",
                  "6442390 28 18338805498252400129",
                  "7364860 26 17473827221364298827",
                  "7399639 24 18192165806437523441",
                  "77188 2 17689436404831618826",
                  "7808743 9 18410572920870571736",
                  "81228 2 18198322139128810883",
                  "9709674 26 17399802597435785009",
                  "9925002 15 18120948449256656685",
                  "9981440 41 18263643952946153841"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 4329, 10, -1 },
                  { 825, 10, -2 },
                  { 648, 10, -2 },
                  { 106, 10, -2 },
                  { 1919, 10, -2 },
                  { 51, 10, -2 },
                  { 24, 10, -2 },
                  { -422, 10, -2 },
                  { -13, 10, -1 },
                  { -104, 10, -1 },
                  { 13, 10, -2 },
                  { 2, 10, -2 },
                  { 38, 10, -2 },
                  { 29, 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 { 898443, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 244, 10, 0 }
              }
            }
          }
        },
        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,
              156,
              115,
              124,
              103,
              106,
              125,
              141,
              118,
              85,
              142,
              89,
              50,
              127,
              48,
              181,
              83,
              136,
              70,
              49,
              99,
              180,
              108,
              132,
              71,
              10,
              73,
              23,
              47,
              157,
              28,
              174,
              171,
              98,
              56,
              66,
              138,
              69,
              110,
              114,
              84,
              44,
              72,
              68,
              148,
              167,
              113,
              109,
              169,
              165,
              34,
              128,
              81,
              91,
              161,
              151,
              18,
              67,
              5,
              139,
              86,
              178,
              15,
              140,
              166,
              173,
              35,
              3,
              32,
              107,
              163,
              41,
              144,
              78,
              54,
              126,
              79,
              175,
              25,
              45,
              149,
              102,
              27,
              11,
              37,
              160,
              60,
              7,
              152,
              97,
              121,
              55,
              123,
              62,
              53,
              43,
              52,
              112,
              88,
              177,
              38,
              145,
              59,
              65,
              116,
              57,
              40,
              153,
              117,
              147,
              129,
              130,
              6,
              76,
              14,
              20,
              82,
              77,
              36,
              122,
              131,
              51,
              150,
              146,
              111,
              133,
              104,
              162,
              39,
              19,
              90,
              120,
              134,
              12,
              92,
              176,
              46,
              74,
              80,
              93,
              100,
              30,
              21,
              154,
              170,
              119,
              96,
              9,
              101,
              13,
              164,
              159,
              22,
              16,
              33,
              95,
              172,
              137,
              24,
              42,
              75,
              8,
              2,
              179,
              61,
              168,
              29,
              64,
              105,
              143,
              135,
              58,
              31,
              94,
              63,
              155,
              158,
              17,
              87,
              4,
              26
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.56",
          "10 -0.66",
          "11 -0.85",
          "12 0.28",
          "13 0.28",
          "14 0.28",
          "15 0.58",
          "16 0.28",
          "17 0.84",
          "18 0.66",
          "19 0.66",
          "2 -0.43",
          "20 0.39",
          "21 0.06",
          "22 0.5",
          "23 0.06",
          "3 -0.68",
          "31 0.4",
          "32 0.06",
          "4 -0.43",
          "41 0.4",
          "42 0.4",
          "5 -0.57",
          "6 -0.57",
          "7 -0.57",
          "8 -0.3",
          "9 -0.51"
        }
      },
      {
        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 {
          "12",
          "1 1 acceptor",
          "1 10 donor",
          "1 11 donor",
          "1 24 hydrophobe",
          "1 3 acceptor",
          "1 3 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 9 acceptor",
          "5 1 12 13 14 15 rings",
          "6 8 9 10 17 20 22 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}